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ASINEX-ZINC01201080

 MMsINC code: MMs00230859
Type: Neutral
Formula: C24H19N3O2
SMILES:   O=C1Nc2c(cc(cc2)C)C1CC1=Nc2c(cccc2)C(=O)N1c1ccccc1
InChI:   InChI=1/C24H19N3O2/c1-15-11-12-21-18(13-15)19(23(28)26-21)14-22-25-20-10-6-5-9-17(20)24(29)27(22)16-7-3-2-4-8-16/h2-13,19H,14H2,1H3,(H,26,28)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.435 g/mol  logS: -6.32002  SlogP: 4.81142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124446  Sterimol/B1: 2.48922  Sterimol/B2: 5.37753  Sterimol/B3: 5.74064
  Sterimol/B4: 7.26749  Sterimol/L: 16.4125 
 
 Surface and Volume Properties
  Accessible surface: 631.955  Positive charged surface: 373.557  Negative charged surface: 258.398  Volume: 363.5
  Hydrophobic surface: 537.241  Hydrophilic surface: 94.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.