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ASINEX-ZINC04131207

 MMsINC code: MMs00307940
Type: Ionized
Formula: C18H27N3O3+2
SMILES:   O1CC[NH+](CC1)CCC[NH2+]CC1=Cc2c(NC1=O)cc(OC)cc2
InChI:   InChI=1/C18H25N3O3/c1-23-16-4-3-14-11-15(18(22)20-17(14)12-16)13-19-5-2-6-21-7-9-24-10-8-21/h3-4,11-12,19H,2,5-10,13H2,1H3,(H,20,22)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.1765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.432 g/mol  logS: -2.38446  SlogP: -1.1007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0240974  Sterimol/B1: 2.82675  Sterimol/B2: 3.58332  Sterimol/B3: 4.02627
  Sterimol/B4: 4.82301  Sterimol/L: 21.6571 
 
 Surface and Volume Properties
  Accessible surface: 633.381  Positive charged surface: 516.432  Negative charged surface: 116.949  Volume: 335.5
  Hydrophobic surface: 502.546  Hydrophilic surface: 130.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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:


MMs00307939
ASINEX-ZINC04131207