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ASINEX-ZINC01771940

 MMsINC code: MMs00256728
Type: Ionized
Formula: C16H24N3+
SMILES:   [NH+](CCCNc1cc(nc2c1cc(cc2)C)C)(C)C
InChI:   InChI=1/C16H23N3/c1-12-6-7-15-14(10-12)16(11-13(2)18-15)17-8-5-9-19(3)4/h6-7,10-11H,5,8-9H2,1-4H3,(H,17,18)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.1572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.389 g/mol  logS: -2.63246  SlogP: 1.79814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297277  Sterimol/B1: 1.969  Sterimol/B2: 3.01609  Sterimol/B3: 3.42666
  Sterimol/B4: 9.83262  Sterimol/L: 15.766 
 
 Surface and Volume Properties
  Accessible surface: 560.346  Positive charged surface: 434.325  Negative charged surface: 120.429  Volume: 288.875
  Hydrophobic surface: 472.646  Hydrophilic surface: 87.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00256726
ASINEX-ZINC01771940