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COMGENEX-ZINC04417645

MMsINC code: MMs01137461

Type: Neutral
Formula: C25H27ClN2O2
SMILES:   Clc1ccccc1-n1c(cc(C(=O)N2CCC(CC2)C)c1C)-c1ccc(OC)cc1
InChI:   InChI=1/C25H27ClN2O2/c1-17-12-14-27(15-13-17)25(29)21-16-24(19-8-10-20(30-3)11-9-19)28(18(21)2)23-7-5-4-6-22(23)26/h4-11,16-17H,12-15H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=134.488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.956 g/mol  logS: -6.34872  SlogP: 5.98682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102433  Sterimol/B1: 2.61897  Sterimol/B2: 3.57541  Sterimol/B3: 5.21812
  Sterimol/B4: 9.82489  Sterimol/L: 16.3989 
 
 Surface and Volume Properties
  Accessible surface: 682.718  Positive charged surface: 444.538  Negative charged surface: 238.179  Volume: 413
  Hydrophobic surface: 620.036  Hydrophilic surface: 62.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.