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ASINEX-ZINC00197642

 MMsINC code: MMs00090539
Type: Ionized
Formula: C20H27N4O+
SMILES:   O=C(Nc1c(cc(cc1C)C)C)C[NH+]1CCN(CC1)c1ncccc1
InChI:   InChI=1/C20H26N4O/c1-15-12-16(2)20(17(3)13-15)22-19(25)14-23-8-10-24(11-9-23)18-6-4-5-7-21-18/h4-7,12-13H,8-11,14H2,1-3H3,(H,22,25)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.463 g/mol  logS: -3.17904  SlogP: 1.35046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603814  Sterimol/B1: 2.74422  Sterimol/B2: 4.63189  Sterimol/B3: 4.79558
  Sterimol/B4: 4.91341  Sterimol/L: 20.3231 
 
 Surface and Volume Properties
  Accessible surface: 644.478  Positive charged surface: 471.785  Negative charged surface: 172.692  Volume: 356.375
  Hydrophobic surface: 579.471  Hydrophilic surface: 65.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00090538
ASINEX-ZINC00197642