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IBS-ZINC00533452

 MMsINC code: MMs01748610
Type: Neutral
Formula: C17H18N4
SMILES:   n1c(nc2c(cccc2)c1NC(CC)C)-c1ncccc1
InChI:   InChI=1/C17H18N4/c1-3-12(2)19-16-13-8-4-5-9-14(13)20-17(21-16)15-10-6-7-11-18-15/h4-12H,3H2,1-2H3,(H,19,20,21)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.2133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.359 g/mol  logS: -4.49465  SlogP: 3.9022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0916284  Sterimol/B1: 2.0676  Sterimol/B2: 3.11552  Sterimol/B3: 5.53537
  Sterimol/B4: 9.04743  Sterimol/L: 13.5677 
 
 Surface and Volume Properties
  Accessible surface: 543.527  Positive charged surface: 354.81  Negative charged surface: 182.734  Volume: 285.625
  Hydrophobic surface: 454.462  Hydrophilic surface: 89.065
 
 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: no related molecules available.