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ENAMINE-ZINC06370942

 MMsINC code: MMs01662434
Type: Neutral
Formula: C20H21N3O3
SMILES:   O(C(=O)c1n[nH]c2c1cccc2)CC(=O)Nc1ccccc1C(CC)C
InChI:   InChI=1/C20H21N3O3/c1-3-13(2)14-8-4-6-10-16(14)21-18(24)12-26-20(25)19-15-9-5-7-11-17(15)22-23-19/h4-11,13H,3,12H2,1-2H3,(H,21,24)(H,22,23)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=109.964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.406 g/mol  logS: -5.90481  SlogP: 3.8719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232532  Sterimol/B1: 1.969  Sterimol/B2: 2.67389  Sterimol/B3: 4.47989
  Sterimol/B4: 8.80982  Sterimol/L: 18.6282 
 
 Surface and Volume Properties
  Accessible surface: 640.39  Positive charged surface: 383.127  Negative charged surface: 251.014  Volume: 339.75
  Hydrophobic surface: 460.99  Hydrophilic surface: 179.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.