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PUBCHEM-ZINC03696966

 MMsINC code: MMs03046639
Type: Neutral
Formula: C18H22N4
SMILES:   n1n(c2NCCCCc2c1CC(C)C)-c1ccccc1C#N
InChI:   InChI=1/C18H22N4/c1-13(2)11-16-15-8-5-6-10-20-18(15)22(21-16)17-9-4-3-7-14(17)12-19/h3-4,7,9,13,20H,5-6,8,10-11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.402 g/mol  logS: -4.13045  SlogP: 3.69062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0772127  Sterimol/B1: 2.40335  Sterimol/B2: 3.50884  Sterimol/B3: 4.05537
  Sterimol/B4: 8.51284  Sterimol/L: 14.152 
 
 Surface and Volume Properties
  Accessible surface: 530.244  Positive charged surface: 362.304  Negative charged surface: 167.94  Volume: 305.75
  Hydrophobic surface: 417.279  Hydrophilic surface: 112.965
 
 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.