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CHEMSTAR-ZINC00492817

 MMsINC code: MMs01075377
Type: Neutral
Formula: C17H24N4O
SMILES:   O=C(Nc1cc(nc2c1cccc2)N(C)C)CN(CC)CC
InChI:   InChI=1/C17H24N4O/c1-5-21(6-2)12-17(22)19-15-11-16(20(3)4)18-14-10-8-7-9-13(14)15/h7-11H,5-6,12H2,1-4H3,(H,18,19,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.7387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.406 g/mol  logS: -2.96649  SlogP: 2.5811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527096  Sterimol/B1: 2.91717  Sterimol/B2: 3.84962  Sterimol/B3: 4.35214
  Sterimol/B4: 8.30992  Sterimol/L: 14.3423 
 
 Surface and Volume Properties
  Accessible surface: 580.329  Positive charged surface: 441.213  Negative charged surface: 134.508  Volume: 311.25
  Hydrophobic surface: 489.597  Hydrophilic surface: 90.732
 
 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


MMs01075378
CHEMSTAR-ZINC00492817