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PUBCHEM-ZINC06072048

 MMsINC code: MMs03524914
Type: Ionized
Formula: C17H23N4+
SMILES:   [NH+](CCCNc1ncc(c2[nH]c3c(c12)cccc3)C)(C)C
InChI:   InChI=1/C17H22N4/c1-12-11-19-17(18-9-6-10-21(2)3)15-13-7-4-5-8-14(13)20-16(12)15/h4-5,7-8,11,20H,6,9-10H2,1-3H3,(H,18,19)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.399 g/mol  logS: -2.60678  SlogP: 1.97102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236901  Sterimol/B1: 2.29006  Sterimol/B2: 3.1773  Sterimol/B3: 3.21406
  Sterimol/B4: 9.26044  Sterimol/L: 15.9843 
 
 Surface and Volume Properties
  Accessible surface: 572.895  Positive charged surface: 430.328  Negative charged surface: 131.146  Volume: 302.375
  Hydrophobic surface: 474.131  Hydrophilic surface: 98.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs03524913
PUBCHEM-ZINC06072048