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ASINEX-ZINC01341828

 MMsINC code: MMs00240150
Type: Neutral
Formula: C20H23N3O2
SMILES:   O=C(NCc1ccccc1)C1N(CCC1)C(=O)Nc1ccccc1C
InChI:   InChI=1/C20H23N3O2/c1-15-8-5-6-11-17(15)22-20(25)23-13-7-12-18(23)19(24)21-14-16-9-3-2-4-10-16/h2-6,8-11,18H,7,12-14H2,1H3,(H,21,24)(H,22,25)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.9695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.423 g/mol  logS: -3.97552  SlogP: 3.57412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331509  Sterimol/B1: 2.79883  Sterimol/B2: 3.7916  Sterimol/B3: 5.61784
  Sterimol/B4: 6.20104  Sterimol/L: 18.045 
 
 Surface and Volume Properties
  Accessible surface: 631.471  Positive charged surface: 402.695  Negative charged surface: 228.775  Volume: 339.5
  Hydrophobic surface: 573.103  Hydrophilic surface: 58.368
 
 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.