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ASINEX-ZINC04561079

MMsINC code: MMs00352532

Type: Tautomer
Formula: C20H23N5O3
SMILES:   O=C(Nc1ccccc1)C(=O)NN\C(=C/C(=O)Nc1ccc(N(C)C)cc1)\C
InChI:   InChI=1/C20H23N5O3/c1-14(13-18(26)21-16-9-11-17(12-10-16)25(2)3)23-24-20(28)19(27)22-15-7-5-4-6-8-15/h4-13,23H,1-3H3,(H,21,26)(H,22,27)(H,24,28)/b14-13-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=148.284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.436 g/mol  logS: -3.9594  SlogP: 1.8544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211849  Sterimol/B1: 2.32807  Sterimol/B2: 3.18498  Sterimol/B3: 3.24271
  Sterimol/B4: 9.67875  Sterimol/L: 21.5447 
 
 Surface and Volume Properties
  Accessible surface: 690.495  Positive charged surface: 446.021  Negative charged surface: 244.474  Volume: 365.25
  Hydrophobic surface: 551.998  Hydrophilic surface: 138.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1

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MMs00352530
ASINEX-ZINC04561079