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CHEMBRIDGE-ZINC04739791

 MMsINC code: MMs00781623
Type: Neutral
Formula: C24H19N3O3
SMILES:   o1c(ccc1\C=C(/C#N)\c1[nH]c2c(n1)cc(cc2)C)-c1ccc(cc1C)C(OC)=O
InChI:   InChI=1/C24H19N3O3/c1-14-4-8-20-21(10-14)27-23(26-20)17(13-25)12-18-6-9-22(30-18)19-7-5-16(11-15(19)2)24(28)29-3/h4-12H,1-3H3,(H,26,27)/b17-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.54 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.434 g/mol  logS: -7.74696  SlogP: 5.29052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132159  Sterimol/B1: 2.55692  Sterimol/B2: 3.18115  Sterimol/B3: 4.90184
  Sterimol/B4: 9.19993  Sterimol/L: 17.7116 
 
 Surface and Volume Properties
  Accessible surface: 655.065  Positive charged surface: 401.024  Negative charged surface: 254.041  Volume: 384.25
  Hydrophobic surface: 517.85  Hydrophilic surface: 137.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.