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ASINEX-ZINC04966446

 MMsINC code: MMs00415202
Type: Ionized
Formula: C23H28ClN4O+
SMILES:   Clc1cccc(NC(=O)C[NH+]2CCC(CC2)c2[nH]c3cc(C)c(cc3n2)C)c1C
InChI:   InChI=1/C23H27ClN4O/c1-14-11-20-21(12-15(14)2)27-23(26-20)17-7-9-28(10-8-17)13-22(29)25-19-6-4-5-18(24)16(19)3/h4-6,11-12,17H,7-10,13H2,1-3H3,(H,25,29)(H,26,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.5311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.957 g/mol  logS: -5.8109  SlogP: 3.54256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254123  Sterimol/B1: 3.2163  Sterimol/B2: 3.41065  Sterimol/B3: 3.85586
  Sterimol/B4: 6.66291  Sterimol/L: 22.9668 
 
 Surface and Volume Properties
  Accessible surface: 726.624  Positive charged surface: 452.836  Negative charged surface: 273.788  Volume: 406.25
  Hydrophobic surface: 640.246  Hydrophilic surface: 86.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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:


MMs00415201
ASINEX-ZINC04966446