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NIH-ZINC04038423

 MMsINC code: MMs02528070
Type: Neutral
Formula: C25H27N5O5
SMILES:   O=C1C(C(=O)c2c(C)c([nH]c2C)C(OCC)=O)C(N(CCCn2ccnc2)C1=O)c1cc
ncc1
InChI:   InChI=1/C25H27N5O5/c1-4-35-25(34)20-15(2)18(16(3)28-20)22(31)19-21(17-6-8-26-9-7-17)30(24(33)23(19)32)12-5-11-29-13-10-27-14-29/h6-10,13-14,19,21,28H,4-5,11-12H2,1-3H3/t19-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.7259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.521 g/mol  logS: -2.77608  SlogP: 2.80344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.07932  Sterimol/B1: 3.85947  Sterimol/B2: 5.13793  Sterimol/B3: 5.46253
  Sterimol/B4: 7.69554  Sterimol/L: 20.8872 
 
 Surface and Volume Properties
  Accessible surface: 771.105  Positive charged surface: 532.65  Negative charged surface: 238.455  Volume: 448.875
  Hydrophobic surface: 544.462  Hydrophilic surface: 226.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02528073
NIH-ZINC04038423


MMs02528071
NIH-ZINC04038423


MMs02528072
NIH-ZINC04038423