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COMGENEX-ZINC06735954

 MMsINC code: MMs01198030
Type: Ionized
Formula: C24H29ClN3O2+
SMILES:   Clc1ccc(cc1)C(CC(=O)NCCC[NH+]1CCOCC1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C24H28ClN3O2/c25-19-8-6-18(7-9-19)21(22-17-27-23-5-2-1-4-20(22)23)16-24(29)26-10-3-11-28-12-14-30-15-13-28/h1-2,4-9,17,21,27H,3,10-16H2,(H,26,29)/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.968 g/mol  logS: -4.5078  SlogP: 2.7647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0883218  Sterimol/B1: 2.56591  Sterimol/B2: 3.17014  Sterimol/B3: 6.10657
  Sterimol/B4: 10.0926  Sterimol/L: 19.4745 
 
 Surface and Volume Properties
  Accessible surface: 749.788  Positive charged surface: 502.049  Negative charged surface: 243.223  Volume: 420.5
  Hydrophobic surface: 630.884  Hydrophilic surface: 118.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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Parent related molecule:


MMs01198029
COMGENEX-ZINC06735954