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ASINEX-ZINC04907268

 MMsINC code: MMs00402120
Type: Neutral
Formula: C16H22N4O2
SMILES:   Oc1c2c(ncc1NC(=O)NCCN(CC)CC)cccc2
InChI:   InChI=1/C16H22N4O2/c1-3-20(4-2)10-9-17-16(22)19-14-11-18-13-8-6-5-7-12(13)15(14)21/h5-8,11H,3-4,9-10H2,1-2H3,(H,18,21)(H2,17,19,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.378 g/mol  logS: -2.20709  SlogP: 2.4037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194186  Sterimol/B1: 2.24517  Sterimol/B2: 2.47769  Sterimol/B3: 4.1593
  Sterimol/B4: 6.46812  Sterimol/L: 18.2202 
 
 Surface and Volume Properties
  Accessible surface: 578.408  Positive charged surface: 415.152  Negative charged surface: 158.409  Volume: 300.25
  Hydrophobic surface: 411.938  Hydrophilic surface: 166.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00402121
ASINEX-ZINC04907268