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ENAMINE-ZINC03441127

 MMsINC code: MMs01444151
Type: Neutral
Formula: C25H25NO
SMILES:   O=C(NC1CCCc2c1cccc2)CC(c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H25NO/c27-25(26-24-17-9-15-19-14-7-8-16-22(19)24)18-23(20-10-3-1-4-11-20)21-12-5-2-6-13-21/h1-8,10-14,16,23-24H,9,15,17-18H2,(H,26,27)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.5566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.481 g/mol  logS: -5.78562  SlogP: 5.49787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101031  Sterimol/B1: 3.37446  Sterimol/B2: 3.38773  Sterimol/B3: 5.11756
  Sterimol/B4: 7.72143  Sterimol/L: 16.4525 
 
 Surface and Volume Properties
  Accessible surface: 611.666  Positive charged surface: 389.367  Negative charged surface: 222.299  Volume: 370.125
  Hydrophobic surface: 583.413  Hydrophilic surface: 28.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.