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NIH-ZINC04038423

 MMsINC code: MMs02528073
Type: Tautomer
Formula: C25H27N5O5
SMILES:   O=C1/C(=C(\O)/c2c(C)c([nH]c2C)C(OCC)=O)/C(N(CCCn2ccnc2)C1=O)
c1ccncc1
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/h6-10,13-14,21,28,31H,4-5,11-12H2,1-3H3/b22-19+/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.3729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.521 g/mol  logS: -2.87774  SlogP: 3.27364  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.086305  Sterimol/B1: 3.72477  Sterimol/B2: 4.96536  Sterimol/B3: 5.12615
  Sterimol/B4: 8.52477  Sterimol/L: 20.588 
 
 Surface and Volume Properties
  Accessible surface: 779.379  Positive charged surface: 546.633  Negative charged surface: 232.746  Volume: 446.875
  Hydrophobic surface: 558.882  Hydrophilic surface: 220.497
 
 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