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ASINEX-ZINC00415117

 MMsINC code: MMs00130839
Type: Neutral
Formula: C21H21N3O2
SMILES:   O=C1c2ccc(nc2N(C=C1C(=O)NC1CCc2c1cccc2)CC)C
InChI:   InChI=1/C21H21N3O2/c1-3-24-12-17(19(25)16-10-8-13(2)22-20(16)24)21(26)23-18-11-9-14-6-4-5-7-15(14)18/h4-8,10,12,18H,3,9,11H2,1-2H3,(H,23,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.8197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.418 g/mol  logS: -4.06803  SlogP: 3.19569  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0806945  Sterimol/B1: 2.30256  Sterimol/B2: 3.96649  Sterimol/B3: 4.38226
  Sterimol/B4: 7.92879  Sterimol/L: 16.2908 
 
 Surface and Volume Properties
  Accessible surface: 620.544  Positive charged surface: 396.627  Negative charged surface: 223.917  Volume: 340.25
  Hydrophobic surface: 523.706  Hydrophilic surface: 96.838
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.