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COMGENEX-ZINC06740197

 MMsINC code: MMs01199039
Type: Ionized
Formula: C23H29ClN3O+
SMILES:   Clc1ccc(cc1)C(CC(=O)NCC[NH+](C)C)c1c2c([nH]c1)c(ccc2)CC
InChI:   InChI=1/C23H28ClN3O/c1-4-16-6-5-7-19-21(15-26-23(16)19)20(17-8-10-18(24)11-9-17)14-22(28)25-12-13-27(2)3/h5-11,15,20,26H,4,12-14H2,1-3H3,(H,25,28)/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.7775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.958 g/mol  logS: -4.69024  SlogP: 3.16637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0861129  Sterimol/B1: 2.6087  Sterimol/B2: 3.55357  Sterimol/B3: 5.68141
  Sterimol/B4: 10.0471  Sterimol/L: 18.9486 
 
 Surface and Volume Properties
  Accessible surface: 714.157  Positive charged surface: 473.091  Negative charged surface: 236.238  Volume: 407.75
  Hydrophobic surface: 565.091  Hydrophilic surface: 149.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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:


MMs01199038
COMGENEX-ZINC06740197