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PUBCHEM-ZINC06565385

 MMsINC code: MMs03800266
Type: Ionized
Formula: C17H19N4+
SMILES:   [NH2+](Cc1cn[nH]c1-c1ccc(cc1)C)Cc1ncccc1
InChI:   InChI=1/C17H18N4/c1-13-5-7-14(8-6-13)17-15(11-20-21-17)10-18-12-16-4-2-3-9-19-16/h2-9,11,18H,10,12H2,1H3,(H,20,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.9094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.367 g/mol  logS: -3.06881  SlogP: 2.57652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131634  Sterimol/B1: 2.39956  Sterimol/B2: 3.40055  Sterimol/B3: 4.01694
  Sterimol/B4: 9.3342  Sterimol/L: 13.755 
 
 Surface and Volume Properties
  Accessible surface: 511.841  Positive charged surface: 365.071  Negative charged surface: 146.771  Volume: 292
  Hydrophobic surface: 427.713  Hydrophilic surface: 84.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs03800265
PUBCHEM-ZINC06565385