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IBS-ZINC00501587

 MMsINC code: MMs01741524
Type: Neutral
Formula: C17H20N4
SMILES:   [nH]1c2c(ncnc2N2CC(CCC2)C)c2cc(ccc12)C
InChI:   InChI=1/C17H20N4/c1-11-5-6-14-13(8-11)15-16(20-14)17(19-10-18-15)21-7-3-4-12(2)9-21/h5-6,8,10,12,20H,3-4,7,9H2,1-2H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.9818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.375 g/mol  logS: -4.06163  SlogP: 3.65582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271675  Sterimol/B1: 3.1166  Sterimol/B2: 3.12104  Sterimol/B3: 4.49203
  Sterimol/B4: 5.38877  Sterimol/L: 16.5401 
 
 Surface and Volume Properties
  Accessible surface: 529.3  Positive charged surface: 372.832  Negative charged surface: 150.839  Volume: 282.75
  Hydrophobic surface: 424.624  Hydrophilic surface: 104.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.