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COMGENEX-ZINC04189313

 MMsINC code: MMs01130362
Type: Ionized
Formula: C23H30ClN4O2+
SMILES:   Clc1cc(ccc1)C(=O)Nc1cc(C(=O)NCCC[NH+](C)C)c(N2CCCC2)cc1
InChI:   InChI=1/C23H29ClN4O2/c1-27(2)12-6-11-25-23(30)20-16-19(9-10-21(20)28-13-3-4-14-28)26-22(29)17-7-5-8-18(24)15-17/h5,7-10,15-16H,3-4,6,11-14H2,1-2H3,(H,25,30)(H,26,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.8697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.972 g/mol  logS: -4.79035  SlogP: 2.4569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396991  Sterimol/B1: 2.69345  Sterimol/B2: 2.86703  Sterimol/B3: 4.13684
  Sterimol/B4: 11.7655  Sterimol/L: 18.7077 
 
 Surface and Volume Properties
  Accessible surface: 761.744  Positive charged surface: 520.936  Negative charged surface: 240.808  Volume: 426
  Hydrophobic surface: 621.637  Hydrophilic surface: 140.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01130361
COMGENEX-ZINC04189313