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ENAMINE-ZINC03358425

 MMsINC code: MMs01394339
Type: Neutral
Formula: C20H19N3O3
SMILES:   O=C1N(NC(=O)c2c1cccc2)CC(=O)NC1CCCc2c1cccc2
InChI:   InChI=1/C20H19N3O3/c24-18(21-17-11-5-7-13-6-1-2-8-14(13)17)12-23-20(26)16-10-4-3-9-15(16)19(25)22-23/h1-4,6,8-10,17H,5,7,11-12H2,(H,21,24)(H,22,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.39 g/mol  logS: -4.67324  SlogP: 2.07647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046919  Sterimol/B1: 2.54465  Sterimol/B2: 3.30056  Sterimol/B3: 3.80323
  Sterimol/B4: 7.77021  Sterimol/L: 16.5378 
 
 Surface and Volume Properties
  Accessible surface: 585.63  Positive charged surface: 357.55  Negative charged surface: 228.08  Volume: 326
  Hydrophobic surface: 452.469  Hydrophilic surface: 133.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.