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PUBCHEM-ZINC05846807

 MMsINC code: MMs03414156
Type: Ionized
Formula: C19H27N4O+
SMILES:   Oc1cc2c3c([nH]c2cc1)c(cnc3NCCC[NH+](CC)CC)C
InChI:   InChI=1/C19H26N4O/c1-4-23(5-2)10-6-9-20-19-17-15-11-14(24)7-8-16(15)22-18(17)13(3)12-21-19/h7-8,11-12,22,24H,4-6,9-10H2,1-3H3,(H,20,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.8569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.452 g/mol  logS: -2.89925  SlogP: 2.45682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423488  Sterimol/B1: 2.05045  Sterimol/B2: 4.51565  Sterimol/B3: 5.33751
  Sterimol/B4: 7.78007  Sterimol/L: 16.1535 
 
 Surface and Volume Properties
  Accessible surface: 642.403  Positive charged surface: 455.401  Negative charged surface: 176.229  Volume: 345.125
  Hydrophobic surface: 493.119  Hydrophilic surface: 149.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs03414155
PUBCHEM-ZINC05846807