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ASINEX-ZINC01343046

 MMsINC code: MMs00240753
Type: Neutral
Formula: C20H23N3O2
SMILES:   O=C(Nc1ccccc1C)C1N(CCC1)C(=O)Nc1cc(ccc1)C
InChI:   InChI=1/C20H23N3O2/c1-14-7-5-9-16(13-14)21-20(25)23-12-6-11-18(23)19(24)22-17-10-4-3-8-15(17)2/h3-5,7-10,13,18H,6,11-12H2,1-2H3,(H,21,25)(H,22,24)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.61 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.423 g/mol  logS: -4.5054  SlogP: 3.93844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0716637  Sterimol/B1: 2.37919  Sterimol/B2: 2.88257  Sterimol/B3: 4.89775
  Sterimol/B4: 9.33138  Sterimol/L: 15.8854 
 
 Surface and Volume Properties
  Accessible surface: 615.669  Positive charged surface: 398.452  Negative charged surface: 217.217  Volume: 336.5
  Hydrophobic surface: 569.494  Hydrophilic surface: 46.175
 
 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.