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PUBCHEM-ZINC06379825

 MMsINC code: MMs03693175
Type: Neutral
Formula: C16H23N3
SMILES:   [nH]1ncc(CN(CCCC)CC)c1-c1ccccc1
InChI:   InChI=1/C16H23N3/c1-3-5-11-19(4-2)13-15-12-17-18-16(15)14-9-7-6-8-10-14/h6-10,12H,3-5,11,13H2,1-2H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.1037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.381 g/mol  logS: -3.45896  SlogP: 3.9651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.22076  Sterimol/B1: 2.39769  Sterimol/B2: 4.56995  Sterimol/B3: 5.87327
  Sterimol/B4: 6.0826  Sterimol/L: 14.3814 
 
 Surface and Volume Properties
  Accessible surface: 503.105  Positive charged surface: 354.597  Negative charged surface: 148.508  Volume: 283.625
  Hydrophobic surface: 398.335  Hydrophilic surface: 104.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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


MMs03693176
PUBCHEM-ZINC06379825