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ENAMINE-ZINC03261918

 MMsINC code: MMs01337249
Type: Neutral
Formula: C25H26ClNO2
SMILES:   Clc1ccc(cc1)COC(=O)c1c2CC(CCc2nc2c1cccc2)C(C)(C)C
InChI:   InChI=1/C25H26ClNO2/c1-25(2,3)17-10-13-22-20(14-17)23(19-6-4-5-7-21(19)27-22)24(28)29-15-16-8-11-18(26)12-9-16/h4-9,11-12,17H,10,13-15H2,1-3H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.941 g/mol  logS: -8.00703  SlogP: 6.66254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112093  Sterimol/B1: 2.69092  Sterimol/B2: 4.00961  Sterimol/B3: 5.88682
  Sterimol/B4: 10.0786  Sterimol/L: 15.1663 
 
 Surface and Volume Properties
  Accessible surface: 673.893  Positive charged surface: 363.837  Negative charged surface: 304.279  Volume: 399.375
  Hydrophobic surface: 576.107  Hydrophilic surface: 97.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.