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ASINEX-ZINC02591719

 MMsINC code: MMs00275529
Type: Neutral
Formula: C16H22N4O2
SMILES:   O=C1NN=C(c2c1cccc2)CC(=O)NCCN(CC)CC
InChI:   InChI=1/C16H22N4O2/c1-3-20(4-2)10-9-17-15(21)11-14-12-7-5-6-8-13(12)16(22)19-18-14/h5-8H,3-4,9-11H2,1-2H3,(H,17,21)(H,19,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.5319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.378 g/mol  logS: -2.79825  SlogP: 0.9822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340447  Sterimol/B1: 2.77991  Sterimol/B2: 2.8491  Sterimol/B3: 4.40031
  Sterimol/B4: 6.26193  Sterimol/L: 17.6643 
 
 Surface and Volume Properties
  Accessible surface: 579.534  Positive charged surface: 403.116  Negative charged surface: 176.418  Volume: 300.25
  Hydrophobic surface: 395.11  Hydrophilic surface: 184.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00275530
ASINEX-ZINC02591719