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CHEMDIV-ZINC00104414

 MMsINC code: MMs00832896
Type: Neutral
Formula: C18H23N3O2
SMILES:   O1CCN(CC1)CC(=O)Nc1c2c(nc(CC)c1C)cccc2
InChI:   InChI=1/C18H23N3O2/c1-3-15-13(2)18(14-6-4-5-7-16(14)19-15)20-17(22)12-21-8-10-23-11-9-21/h4-7H,3,8-12H2,1-2H3,(H,19,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.401 g/mol  logS: -3.04051  SlogP: 2.37629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0889304  Sterimol/B1: 2.44878  Sterimol/B2: 3.23147  Sterimol/B3: 4.21516
  Sterimol/B4: 9.18736  Sterimol/L: 14.9972 
 
 Surface and Volume Properties
  Accessible surface: 570.459  Positive charged surface: 416.391  Negative charged surface: 149.377  Volume: 314.375
  Hydrophobic surface: 493.913  Hydrophilic surface: 76.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00832897
CHEMDIV-ZINC00104414