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ENAMINE-ZINC06551536

 MMsINC code: MMs01671703
Type: Neutral
Formula: C22H23N3O3
SMILES:   O(Cc1ccccc1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)NC1CC1
InChI:   InChI=1/C22H23N3O3/c26-21(24-17-10-11-17)20(12-16-13-23-19-9-5-4-8-18(16)19)25-22(27)28-14-15-6-2-1-3-7-15/h1-9,13,17,20,23H,10-12,14H2,(H,24,26)(H,25,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.444 g/mol  logS: -4.45205  SlogP: 3.55037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0782593  Sterimol/B1: 3.25446  Sterimol/B2: 3.48771  Sterimol/B3: 4.01903
  Sterimol/B4: 9.42566  Sterimol/L: 17.2032 
 
 Surface and Volume Properties
  Accessible surface: 684.634  Positive charged surface: 412.13  Negative charged surface: 269.91  Volume: 372.125
  Hydrophobic surface: 519.284  Hydrophilic surface: 165.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.