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ENAMINE-ZINC03499854

 MMsINC code: MMs01476205
Type: Neutral
Formula: C18H21N3O3
SMILES:   O(C(=O)c1c(n(nc1C)Cc1ccccc1)C)CC(=O)NC1CC1
InChI:   InChI=1/C18H21N3O3/c1-12-17(18(23)24-11-16(22)19-15-8-9-15)13(2)21(20-12)10-14-6-4-3-5-7-14/h3-7,15H,8-11H2,1-2H3,(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.7525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.384 g/mol  logS: -3.21629  SlogP: 2.25004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458442  Sterimol/B1: 2.21815  Sterimol/B2: 3.44463  Sterimol/B3: 4.21417
  Sterimol/B4: 7.54402  Sterimol/L: 18.998 
 
 Surface and Volume Properties
  Accessible surface: 632.303  Positive charged surface: 390.417  Negative charged surface: 241.886  Volume: 326
  Hydrophobic surface: 476.271  Hydrophilic surface: 156.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.