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ENAMINE-ZINC05363672

 MMsINC code: MMs01608514
Type: Neutral
Formula: C16H24N5+
SMILES:   [NH+](C)(C)C1(CCCCC1)c1nnnn1-c1ccc(cc1)C
InChI:   InChI=1/C16H23N5/c1-13-7-9-14(10-8-13)21-15(17-18-19-21)16(20(2)3)11-5-4-6-12-16/h7-10H,4-6,11-12H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.3528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.403 g/mol  logS: -2.67727  SlogP: 1.58612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14045  Sterimol/B1: 3.63635  Sterimol/B2: 3.81453  Sterimol/B3: 4.4306
  Sterimol/B4: 6.08504  Sterimol/L: 14.1853 
 
 Surface and Volume Properties
  Accessible surface: 516.161  Positive charged surface: 350.042  Negative charged surface: 133.919  Volume: 301.125
  Hydrophobic surface: 446.87  Hydrophilic surface: 69.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs01608515
ENAMINE-ZINC05363672