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COMGENEX-ZINC06724492

 MMsINC code: MMs01195119
Type: Neutral
Formula: C25H29ClN2O
SMILES:   Clc1cc(ccc1)C(CC(=O)NC1CCCCC1)c1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C25H29ClN2O/c1-2-28-17-23(21-13-6-7-14-24(21)28)22(18-9-8-10-19(26)15-18)16-25(29)27-20-11-4-3-5-12-20/h6-10,13-15,17,20,22H,2-5,11-12,16H2,1H3,(H,27,29)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.4285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.973 g/mol  logS: -5.83341  SlogP: 6.5519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128721  Sterimol/B1: 2.97157  Sterimol/B2: 5.7548  Sterimol/B3: 6.75152
  Sterimol/B4: 6.87711  Sterimol/L: 17.5343 
 
 Surface and Volume Properties
  Accessible surface: 714.868  Positive charged surface: 446.252  Negative charged surface: 263.225  Volume: 409.875
  Hydrophobic surface: 658.571  Hydrophilic surface: 56.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.