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PUBCHEM-ZINC03697035

 MMsINC code: MMs03046699
Type: Neutral
Formula: C18H20N4
SMILES:   n1n(c2NCCCCc2c1C1CCC1)-c1ccccc1C#N
InChI:   InChI=1/C18H20N4/c19-12-14-6-1-2-10-16(14)22-18-15(9-3-4-11-20-18)17(21-22)13-7-5-8-13/h1-2,6,10,13,20H,3-5,7-9,11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.386 g/mol  logS: -3.71496  SlogP: 3.75965  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0790718  Sterimol/B1: 3.16111  Sterimol/B2: 3.58033  Sterimol/B3: 3.71701
  Sterimol/B4: 8.41271  Sterimol/L: 13.773 
 
 Surface and Volume Properties
  Accessible surface: 520.816  Positive charged surface: 242.982  Negative charged surface: 131.764  Volume: 296.375
  Hydrophobic surface: 446.543  Hydrophilic surface: 74.273
 
 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.