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KEYORGANICS-ZINC04002345

 MMsINC code: MMs02114868
Type: Neutral
Formula: C16H23N4+
SMILES:   [NH2+]1CCC(CC1)c1n[nH]c(c1)-c1ccc(N(C)C)cc1
InChI:   InChI=1/C16H22N4/c1-20(2)14-5-3-12(4-6-14)15-11-16(19-18-15)13-7-9-17-10-8-13/h3-6,11,13,17H,7-10H2,1-2H3,(H,18,19)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.0188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.388 g/mol  logS: -2.50095  SlogP: 1.5835  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405789  Sterimol/B1: 3.39108  Sterimol/B2: 3.46912  Sterimol/B3: 3.99331
  Sterimol/B4: 4.51891  Sterimol/L: 17.318 
 
 Surface and Volume Properties
  Accessible surface: 545.141  Positive charged surface: 445.492  Negative charged surface: 99.6485  Volume: 288.875
  Hydrophobic surface: 432.943  Hydrophilic surface: 112.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules


MMs02114869
KEYORGANICS-ZINC04002345