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ENAMINE-ZINC03429376

 MMsINC code: MMs01436592
Type: Neutral
Formula: C23H31ClN2O2
SMILES:   Clc1ccc(OCCN(CC(=O)NC(C)c2ccc(cc2)CC(C)C)C)cc1
InChI:   InChI=1/C23H31ClN2O2/c1-17(2)15-19-5-7-20(8-6-19)18(3)25-23(27)16-26(4)13-14-28-22-11-9-21(24)10-12-22/h5-12,17-18H,13-16H2,1-4H3,(H,25,27)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.84 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.966 g/mol  logS: -6.3547  SlogP: 4.82197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0882013  Sterimol/B1: 2.46746  Sterimol/B2: 5.73089  Sterimol/B3: 6.09528
  Sterimol/B4: 8.03636  Sterimol/L: 16.8141 
 
 Surface and Volume Properties
  Accessible surface: 753.159  Positive charged surface: 481.432  Negative charged surface: 271.727  Volume: 411.5
  Hydrophobic surface: 657.58  Hydrophilic surface: 95.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01436593
ENAMINE-ZINC03429376