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ASINEX-ZINC01359045

 MMsINC code: MMs00245389
Type: Ionized
Formula: C22H26ClN4O2+
SMILES:   Clc1cc(NC(=O)C[NH+]2CCC(CC2)c2[nH]c3c(n2)cc(cc3)C)c(OC)cc1
InChI:   InChI=1/C22H25ClN4O2/c1-14-3-5-17-18(11-14)26-22(25-17)15-7-9-27(10-8-15)13-21(28)24-19-12-16(23)4-6-20(19)29-2/h3-6,11-12,15H,7-10,13H2,1-2H3,(H,24,28)(H,25,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.2812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.929 g/mol  logS: -5.22689  SlogP: 2.93432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249283  Sterimol/B1: 2.76711  Sterimol/B2: 4.53146  Sterimol/B3: 4.54681
  Sterimol/B4: 6.51434  Sterimol/L: 21.7452 
 
 Surface and Volume Properties
  Accessible surface: 722.246  Positive charged surface: 477.116  Negative charged surface: 245.13  Volume: 397.875
  Hydrophobic surface: 624.911  Hydrophilic surface: 97.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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:


MMs00245388
ASINEX-ZINC01359045