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ASINEX-ZINC04386909

 MMsINC code: MMs00331612
Type: Tautomer
Formula: C24H25N3O3
SMILES:   Oc1ccc(cc1)C1C2C(=NC(C)=C1C(=O)Nc1nc(ccc1)C)CC(CC2=O)C
InChI:   InChI=1/C24H25N3O3/c1-13-11-18-23(19(29)12-13)22(16-7-9-17(28)10-8-16)21(15(3)26-18)24(30)27-20-6-4-5-14(2)25-20/h4-10,13,22-23,28H,11-12H2,1-3H3,(H,25,27,30)/t13-,22+,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.45 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.482 g/mol  logS: -4.17624  SlogP: 4.16172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138704  Sterimol/B1: 3.43893  Sterimol/B2: 4.32898  Sterimol/B3: 6.02132
  Sterimol/B4: 6.96729  Sterimol/L: 16.0961 
 
 Surface and Volume Properties
  Accessible surface: 640.764  Positive charged surface: 417.991  Negative charged surface: 222.774  Volume: 383.625
  Hydrophobic surface: 498.726  Hydrophilic surface: 142.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs00331611
ASINEX-ZINC04386909