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PUBCHEM-ZINC03696964

 MMsINC code: MMs03046637
Type: Neutral
Formula: C16H18N4
SMILES:   n1n(c2NCCCCc2c1CC)-c1ccccc1C#N
InChI:   InChI=1/C16H18N4/c1-2-14-13-8-5-6-10-18-16(13)20(19-14)15-9-4-3-7-12(15)11-17/h3-4,7,9,18H,2,5-6,8,10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.348 g/mol  logS: -3.10001  SlogP: 3.05452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704964  Sterimol/B1: 2.25327  Sterimol/B2: 2.3719  Sterimol/B3: 3.90167
  Sterimol/B4: 8.50239  Sterimol/L: 12.5813 
 
 Surface and Volume Properties
  Accessible surface: 493.73  Positive charged surface: 332.091  Negative charged surface: 161.639  Volume: 269.75
  Hydrophobic surface: 386.823  Hydrophilic surface: 106.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.