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NIH-ZINC04038423

 MMsINC code: MMs02528072
Type: Tautomer
Formula: C25H27N5O5
SMILES:   OC1=C(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/h6-10,13-14,21,28,32H,4-5,11-12H2,1-3H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.3871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.521 g/mol  logS: -2.87774  SlogP: 3.43024  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.109736  Sterimol/B1: 3.96065  Sterimol/B2: 4.70908  Sterimol/B3: 6.21232
  Sterimol/B4: 10.3633  Sterimol/L: 18.1289 
 
 Surface and Volume Properties
  Accessible surface: 780.842  Positive charged surface: 552.848  Negative charged surface: 227.995  Volume: 447.375
  Hydrophobic surface: 544.182  Hydrophilic surface: 236.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs02528070
NIH-ZINC04038423