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ASINEX-ZINC00906145

 MMsINC code: MMs00215010
Type: Tautomer
Formula: C23H22N4O3
SMILES:   O=C1/C(=C(/O)\c2ccc(cc2)C)/C(N(CCCn2ccnc2)C1=O)c1cccnc1
InChI:   InChI=1/C23H22N4O3/c1-16-5-7-17(8-6-16)21(28)19-20(18-4-2-9-24-14-18)27(23(30)22(19)29)12-3-11-26-13-10-25-15-26/h2,4-10,13-15,20,28H,3,11-12H2,1H3/b21-19-/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.5191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.454 g/mol  logS: -3.57272  SlogP: 3.46042  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.123925  Sterimol/B1: 2.60203  Sterimol/B2: 3.02854  Sterimol/B3: 4.92038
  Sterimol/B4: 8.55691  Sterimol/L: 16.3533 
 
 Surface and Volume Properties
  Accessible surface: 627.608  Positive charged surface: 428.909  Negative charged surface: 198.699  Volume: 384.75
  Hydrophobic surface: 470.12  Hydrophilic surface: 157.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1
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Parent related molecule:


MMs00215009
ASINEX-ZINC00906145