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ENAMINE-ZINC03440212

 MMsINC code: MMs01443551
Type: Neutral
Formula: C25H29NO2
SMILES:   O(CC(O)CNC(CCC)c1ccccc1)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C25H29NO2/c1-2-9-25(22-12-7-4-8-13-22)26-18-23(27)19-28-24-16-14-21(15-17-24)20-10-5-3-6-11-20/h3-8,10-17,23,25-27H,2,9,18-19H2,1H3/t23-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.81 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.512 g/mol  logS: -6.23814  SlogP: 5.3198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360424  Sterimol/B1: 2.16154  Sterimol/B2: 2.8182  Sterimol/B3: 5.51995
  Sterimol/B4: 8.11142  Sterimol/L: 22.0341 
 
 Surface and Volume Properties
  Accessible surface: 718.504  Positive charged surface: 436.148  Negative charged surface: 273.707  Volume: 399.625
  Hydrophobic surface: 635.689  Hydrophilic surface: 82.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01443552
ENAMINE-ZINC03440212