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ASINEX-ZINC01343043

 MMsINC code: MMs00240751
Type: Neutral
Formula: C19H21N3O2
SMILES:   O=C(Nc1ccccc1)C1N(CCC1)C(=O)Nc1cc(ccc1)C
InChI:   InChI=1/C19H21N3O2/c1-14-7-5-10-16(13-14)21-19(24)22-12-6-11-17(22)18(23)20-15-8-3-2-4-9-15/h2-5,7-10,13,17H,6,11-12H2,1H3,(H,20,23)(H,21,24)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.7325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.396 g/mol  logS: -4.34493  SlogP: 3.63002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123769  Sterimol/B1: 2.42678  Sterimol/B2: 2.5565  Sterimol/B3: 5.82555
  Sterimol/B4: 9.45505  Sterimol/L: 14.3104 
 
 Surface and Volume Properties
  Accessible surface: 602.967  Positive charged surface: 387.777  Negative charged surface: 215.189  Volume: 320.375
  Hydrophobic surface: 551.478  Hydrophilic surface: 51.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.