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ASINEX-ZINC01379398

 MMsINC code: MMs00252033
Type: Neutral
Formula: C21H25N3O2
SMILES:   O=C(Nc1ccccc1CC)C1N(CCC1)C(=O)NCc1ccccc1
InChI:   InChI=1/C21H25N3O2/c1-2-17-11-6-7-12-18(17)23-20(25)19-13-8-14-24(19)21(26)22-15-16-9-4-3-5-10-16/h3-7,9-12,19H,2,8,13-15H2,1H3,(H,22,26)(H,23,25)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.5488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.45 g/mol  logS: -4.49074  SlogP: 3.82807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0553206  Sterimol/B1: 2.20065  Sterimol/B2: 4.65248  Sterimol/B3: 5.01242
  Sterimol/B4: 6.55984  Sterimol/L: 18.3383 
 
 Surface and Volume Properties
  Accessible surface: 652.615  Positive charged surface: 421.89  Negative charged surface: 230.725  Volume: 357.625
  Hydrophobic surface: 573.575  Hydrophilic surface: 79.04
 
 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.