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ENAMINE-ZINC03325069

 MMsINC code: MMs01372586
Type: Tautomer
Formula: C24H27N3O3
SMILES:   O1c2cc(ccc2OC1)CN1CCN(CC1)C(=O)CCCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C24H27N3O3/c28-24(7-3-4-19-15-25-21-6-2-1-5-20(19)21)27-12-10-26(11-13-27)16-18-8-9-22-23(14-18)30-17-29-22/h1-2,5-6,8-9,14-15,25H,3-4,7,10-13,16-17H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.8079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.498 g/mol  logS: -3.62981  SlogP: 3.83007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636511  Sterimol/B1: 2.54894  Sterimol/B2: 4.08834  Sterimol/B3: 5.28033
  Sterimol/B4: 6.96887  Sterimol/L: 22.1878 
 
 Surface and Volume Properties
  Accessible surface: 713.51  Positive charged surface: 502.221  Negative charged surface: 206.569  Volume: 399.625
  Hydrophobic surface: 572.717  Hydrophilic surface: 140.793
 
 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:


MMs01372585
ENAMINE-ZINC03325069