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ASINEX-ZINC04363970

 MMsINC code: MMs00327304
Type: Ionized
Formula: C23H32ClN4O+
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(NC(CCC[NH+](CC)CC)C)c2cc1N
InChI:   InChI=1/C23H31ClN4O/c1-5-28(6-2)11-7-8-15(3)26-23-17-12-16(29-4)9-10-21(17)27-22-14-19(24)20(25)13-18(22)23/h9-10,12-15H,5-8,11,25H2,1-4H3,(H,26,27)/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.989 g/mol  logS: -5.38078  SlogP: 4.1375  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111834  Sterimol/B1: 3.10322  Sterimol/B2: 6.10176  Sterimol/B3: 6.20225
  Sterimol/B4: 7.97284  Sterimol/L: 16.7628 
 
 Surface and Volume Properties
  Accessible surface: 730.813  Positive charged surface: 509.703  Negative charged surface: 214.878  Volume: 422.875
  Hydrophobic surface: 558.084  Hydrophilic surface: 172.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs00327303
ASINEX-ZINC04363970