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ENAMINE-ZINC03404709

 MMsINC code: MMs01421967
Type: Tautomer
Formula: C25H27N3O3
SMILES:   O1c2cc(ccc2OC1)CN1CCN(CC1)C(=O)c1cc2c3CCCCc3[nH]c2cc1
InChI:   InChI=1/C25H27N3O3/c29-25(18-6-7-22-20(14-18)19-3-1-2-4-21(19)26-22)28-11-9-27(10-12-28)15-17-5-8-23-24(13-17)31-16-30-23/h5-8,13-14,26H,1-4,9-12,15-16H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.509 g/mol  logS: -4.57346  SlogP: 3.99974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0901633  Sterimol/B1: 2.82898  Sterimol/B2: 4.9445  Sterimol/B3: 6.35501
  Sterimol/B4: 6.93646  Sterimol/L: 15.9174 
 
 Surface and Volume Properties
  Accessible surface: 698.543  Positive charged surface: 513.568  Negative charged surface: 180.234  Volume: 399.125
  Hydrophobic surface: 575.787  Hydrophilic surface: 122.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01421966
ENAMINE-ZINC03404709