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PUBCHEM-ZINC03697442

 MMsINC code: MMs03047046
Type: Neutral
Formula: C20H25N5
SMILES:   n1n(c2NCCCCc2c1C1N(CCCC1)C)-c1ccc(cc1)C#N
InChI:   InChI=1/C20H25N5/c1-24-13-5-3-7-18(24)19-17-6-2-4-12-22-20(17)25(23-19)16-10-8-15(14-21)9-11-16/h8-11,18,22H,2-7,12-13H2,1H3/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=148.298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.455 g/mol  logS: -3.36337  SlogP: 3.74445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131722  Sterimol/B1: 2.08671  Sterimol/B2: 4.46748  Sterimol/B3: 6.22965
  Sterimol/B4: 7.41818  Sterimol/L: 16.3655 
 
 Surface and Volume Properties
  Accessible surface: 598.755  Positive charged surface: 431.478  Negative charged surface: 167.277  Volume: 343.125
  Hydrophobic surface: 490.894  Hydrophilic surface: 107.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03047047
PUBCHEM-ZINC03697442