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COMGENEX-ZINC04630979

 MMsINC code: MMs01153003
Type: Neutral
Formula: C25H29ClN2O2
SMILES:   Clc1ccccc1-n1c(cc(C(=O)NCCCCCC)c1C)-c1ccc(OC)cc1
InChI:   InChI=1/C25H29ClN2O2/c1-4-5-6-9-16-27-25(29)21-17-24(19-12-14-20(30-3)15-13-19)28(18(21)2)23-11-8-7-10-22(23)26/h7-8,10-15,17H,4-6,9,16H2,1-3H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.972 g/mol  logS: -7.25998  SlogP: 6.42482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264352  Sterimol/B1: 3.54454  Sterimol/B2: 4.82458  Sterimol/B3: 6.34363
  Sterimol/B4: 7.17084  Sterimol/L: 20.6247 
 
 Surface and Volume Properties
  Accessible surface: 743.079  Positive charged surface: 484.91  Negative charged surface: 258.169  Volume: 426.625
  Hydrophobic surface: 668.31  Hydrophilic surface: 74.769
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.