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PUBCHEM-ZINC03697454

 MMsINC code: MMs03047059
Type: Neutral
Formula: C20H25N5
SMILES:   n1n(c2NCCCCc2c1CN1CCCCC1)-c1ccc(cc1)C#N
InChI:   InChI=1/C20H25N5/c21-14-16-7-9-17(10-8-16)25-20-18(6-2-3-11-22-20)19(23-25)15-24-12-4-1-5-13-24/h7-10,22H,1-6,11-13,15H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.608 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: 0.120004  Sterimol/B1: 2.81062  Sterimol/B2: 2.84775  Sterimol/B3: 4.60771
  Sterimol/B4: 8.99139  Sterimol/L: 16.914 
 
 Surface and Volume Properties
  Accessible surface: 610.324  Positive charged surface: 439.071  Negative charged surface: 171.252  Volume: 344.25
  Hydrophobic surface: 498.863  Hydrophilic surface: 111.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03047060
PUBCHEM-ZINC03697454