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ENAMINE-ZINC05866716

 MMsINC code: MMs01643749
Type: Neutral
Formula: C21H28ClNO2
SMILES:   Clc1ccc(OC(C(=O)NCC23CC4CC(C2)CC(C3)C4)(C)C)cc1
InChI:   InChI=1/C21H28ClNO2/c1-20(2,25-18-5-3-17(22)4-6-18)19(24)23-13-21-10-14-7-15(11-21)9-16(8-14)12-21/h3-6,14-16H,7-13H2,1-2H3,(H,23,24)/t14-,15+,16-,21-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.913 g/mol  logS: -6.71426  SlogP: 4.83  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0973451  Sterimol/B1: 2.59996  Sterimol/B2: 3.859  Sterimol/B3: 5.24673
  Sterimol/B4: 7.03999  Sterimol/L: 16.2953 
 
 Surface and Volume Properties
  Accessible surface: 600.106  Positive charged surface: 380.848  Negative charged surface: 219.258  Volume: 350.375
  Hydrophobic surface: 541.719  Hydrophilic surface: 58.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules: no related molecules available.