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ASINEX-ZINC00098786

 MMsINC code: MMs00074535
Type: Neutral
Formula: C16H20N4O2
SMILES:   O=C1N(N=C(c2c1cccc2)C)CC(=O)N1CCN(CC1)C
InChI:   InChI=1/C16H20N4O2/c1-12-13-5-3-4-6-14(13)16(22)20(17-12)11-15(21)19-9-7-18(2)8-10-19/h3-6H,7-11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.362 g/mol  logS: -2.20613  SlogP: 0.6404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615505  Sterimol/B1: 2.07619  Sterimol/B2: 3.39085  Sterimol/B3: 3.86531
  Sterimol/B4: 7.40252  Sterimol/L: 17.0245 
 
 Surface and Volume Properties
  Accessible surface: 546.695  Positive charged surface: 403.584  Negative charged surface: 143.111  Volume: 291.125
  Hydrophobic surface: 466.233  Hydrophilic surface: 80.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00074536
ASINEX-ZINC00098786