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COMGENEX-ZINC06869746

 MMsINC code: MMs01218023
Type: Neutral
Formula: C16H22N4O
SMILES:   O=C(NCCN(C)C)c1cnn(c1C)-c1ccc(cc1)C
InChI:   InChI=1/C16H22N4O/c1-12-5-7-14(8-6-12)20-13(2)15(11-18-20)16(21)17-9-10-19(3)4/h5-8,11H,9-10H2,1-4H3,(H,17,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.4854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.379 g/mol  logS: -2.37012  SlogP: 1.78054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216735  Sterimol/B1: 3.20283  Sterimol/B2: 3.21911  Sterimol/B3: 3.79921
  Sterimol/B4: 3.83404  Sterimol/L: 19.449 
 
 Surface and Volume Properties
  Accessible surface: 577.01  Positive charged surface: 415.436  Negative charged surface: 161.575  Volume: 298.5
  Hydrophobic surface: 513.922  Hydrophilic surface: 63.088
 
 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


MMs01218024
COMGENEX-ZINC06869746