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MAYBRIDGE-ZINC00131487

 MMsINC code: MMs02137406
Type: Neutral
Formula: C21H20N2O3
SMILES:   O1CC(=Cc2c1cccc2)C(=O)Nc1cc2OCC3N(CCC3)c2cc1
InChI:   InChI=1/C21H20N2O3/c24-21(15-10-14-4-1-2-6-19(14)25-12-15)22-16-7-8-18-20(11-16)26-13-17-5-3-9-23(17)18/h1-2,4,6-8,10-11,17H,3,5,9,12-13H2,(H,22,24)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.402 g/mol  logS: -4.74851  SlogP: 3.4623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0137776  Sterimol/B1: 2.54878  Sterimol/B2: 3.11632  Sterimol/B3: 3.13269
  Sterimol/B4: 5.6994  Sterimol/L: 19.7035 
 
 Surface and Volume Properties
  Accessible surface: 599.431  Positive charged surface: 405.418  Negative charged surface: 194.013  Volume: 330.625
  Hydrophobic surface: 520.398  Hydrophilic surface: 79.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.