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ASINEX-ZINC04861741

 MMsINC code: MMs00388366
Type: Ionized
Formula: C23H28ClN4O+
SMILES:   Clc1cc2nc([nH]c2cc1)C1CC[NH+](CC1)C(C(=O)Nc1c(cccc1C)C)C
InChI:   InChI=1/C23H27ClN4O/c1-14-5-4-6-15(2)21(14)27-23(29)16(3)28-11-9-17(10-12-28)22-25-19-8-7-18(24)13-20(19)26-22/h4-8,13,16-17H,9-12H2,1-3H3,(H,25,26)(H,27,29)/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.6565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.957 g/mol  logS: -5.35074  SlogP: 3.62264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414586  Sterimol/B1: 2.68252  Sterimol/B2: 3.02119  Sterimol/B3: 4.53861
  Sterimol/B4: 7.4362  Sterimol/L: 21.7844 
 
 Surface and Volume Properties
  Accessible surface: 701.653  Positive charged surface: 422.493  Negative charged surface: 279.16  Volume: 405.75
  Hydrophobic surface: 621.076  Hydrophilic surface: 80.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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:


MMs00388365
ASINEX-ZINC04861741