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CHEMBRIDGE-ZINC04093947

 MMsINC code: MMs00761498
Type: Neutral
Formula: C14H19N3O2
SMILES:   O=C1Nc2c(N(C1)C(=O)CN(CC)CC)cccc2
InChI:   InChI=1/C14H19N3O2/c1-3-16(4-2)10-14(19)17-9-13(18)15-11-7-5-6-8-12(11)17/h5-8H,3-4,9-10H2,1-2H3,(H,15,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.5963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.325 g/mol  logS: -2.38422  SlogP: 1.3135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0777131  Sterimol/B1: 2.71983  Sterimol/B2: 3.36961  Sterimol/B3: 4.08296
  Sterimol/B4: 7.5715  Sterimol/L: 13.3002 
 
 Surface and Volume Properties
  Accessible surface: 497.941  Positive charged surface: 331.281  Negative charged surface: 166.66  Volume: 257.625
  Hydrophobic surface: 354.708  Hydrophilic surface: 143.233
 
 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


MMs00761499
CHEMBRIDGE-ZINC04093947