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ASINEX-ZINC04363965

 MMsINC code: MMs00327301
Type: Neutral
Formula: C23H31ClN4O
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(NC(CCCN(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)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.981 g/mol  logS: -5.40517  SlogP: 5.5546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814995  Sterimol/B1: 2.55132  Sterimol/B2: 5.63465  Sterimol/B3: 6.31453
  Sterimol/B4: 7.4994  Sterimol/L: 17.4346 
 
 Surface and Volume Properties
  Accessible surface: 684.328  Positive charged surface: 457.082  Negative charged surface: 221.341  Volume: 415.5
  Hydrophobic surface: 538.578  Hydrophilic surface: 145.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00327302
ASINEX-ZINC04363965