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ASINEX-ZINC05147935

 MMsINC code: MMs00441256
Type: Ionized
Formula: C23H31N6O2+
SMILES:   O=C1NC(=O)N(c2nc(n(c12)CCCc1ccccc1)N1CC[NH+](CC1)CC(C)=C)C
InChI:   InChI=1/C23H30N6O2/c1-17(2)16-27-12-14-28(15-13-27)22-24-20-19(21(30)25-23(31)26(20)3)29(22)11-7-10-18-8-5-4-6-9-18/h4-6,8-9H,1,7,10-16H2,2-3H3,(H,25,30,31)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.7028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.541 g/mol  logS: -3.89013  SlogP: 1.36287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130193  Sterimol/B1: 3.87807  Sterimol/B2: 4.11643  Sterimol/B3: 5.90899
  Sterimol/B4: 9.4824  Sterimol/L: 16.3195 
 
 Surface and Volume Properties
  Accessible surface: 724.208  Positive charged surface: 512.762  Negative charged surface: 211.446  Volume: 426.625
  Hydrophobic surface: 528.705  Hydrophilic surface: 195.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00441255
ASINEX-ZINC05147935