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CHEMBRIDGE-ZINC01840821

 MMsINC code: MMs00699073
Type: Neutral
Formula: C17H24N4O2
SMILES:   O=C1N(N=C(c2c1cccc2)C)CC(=O)NCCN(CC)CC
InChI:   InChI=1/C17H24N4O2/c1-4-20(5-2)11-10-18-16(22)12-21-17(23)15-9-7-6-8-14(15)13(3)19-21/h6-9H,4-5,10-12H2,1-3H3,(H,18,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.7387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.405 g/mol  logS: -2.8177  SlogP: 1.3244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582323  Sterimol/B1: 2.78799  Sterimol/B2: 3.96455  Sterimol/B3: 4.05303
  Sterimol/B4: 6.50449  Sterimol/L: 17.7656 
 
 Surface and Volume Properties
  Accessible surface: 616.75  Positive charged surface: 429.638  Negative charged surface: 187.112  Volume: 320
  Hydrophobic surface: 470.867  Hydrophilic surface: 145.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00699074
CHEMBRIDGE-ZINC01840821