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ENAMINE-ZINC05827414

 MMsINC code: MMs01641572
Type: Neutral
Formula: C25H27N3O2
SMILES:   O1CCN(CC1)c1ccc(NC(C(=O)Nc2ccccc2-c2ccccc2)C)cc1
InChI:   InChI=1/C25H27N3O2/c1-19(26-21-11-13-22(14-12-21)28-15-17-30-18-16-28)25(29)27-24-10-6-5-9-23(24)20-7-3-2-4-8-20/h2-14,19,26H,15-18H2,1H3,(H,27,29)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=202.75 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.51 g/mol  logS: -6.15025  SlogP: 4.6293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300392  Sterimol/B1: 1.969  Sterimol/B2: 4.98338  Sterimol/B3: 5.09725
  Sterimol/B4: 7.10084  Sterimol/L: 19.4354 
 
 Surface and Volume Properties
  Accessible surface: 705.916  Positive charged surface: 459.052  Negative charged surface: 243.823  Volume: 402.75
  Hydrophobic surface: 628.545  Hydrophilic surface: 77.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.