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ENAMINE-ZINC05268938

 MMsINC code: MMs01606259
Type: Neutral
Formula: C16H22N4O2
SMILES:   O1CCN(CC1)C(CNC(=O)c1n[nH]c2c1cccc2)(C)C
InChI:   InChI=1/C16H22N4O2/c1-16(2,20-7-9-22-10-8-20)11-17-15(21)14-12-5-3-4-6-13(12)18-19-14/h3-6H,7-11H2,1-2H3,(H,17,21)(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.0611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.378 g/mol  logS: -2.81044  SlogP: 1.4035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109818  Sterimol/B1: 2.51227  Sterimol/B2: 3.98514  Sterimol/B3: 4.32235
  Sterimol/B4: 6.32949  Sterimol/L: 15.6663 
 
 Surface and Volume Properties
  Accessible surface: 541.571  Positive charged surface: 372.515  Negative charged surface: 163.142  Volume: 292.75
  Hydrophobic surface: 405.244  Hydrophilic surface: 136.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01606260
ENAMINE-ZINC05268938