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CHEMDIV-ZINC00093801

 MMsINC code: MMs00832159
Type: Neutral
Formula: C14H18N2O
SMILES:   O=C(CNC(C)(C)C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C14H18N2O/c1-14(2,3)16-9-13(17)11-8-15-12-7-5-4-6-10(11)12/h4-8,15-16H,9H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.4485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.311 g/mol  logS: -2.72826  SlogP: 2.7387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470934  Sterimol/B1: 2.39216  Sterimol/B2: 3.51777  Sterimol/B3: 4.83622
  Sterimol/B4: 4.85528  Sterimol/L: 15.1692 
 
 Surface and Volume Properties
  Accessible surface: 470.471  Positive charged surface: 280.501  Negative charged surface: 184.385  Volume: 242.5
  Hydrophobic surface: 326.242  Hydrophilic surface: 144.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00832160
CHEMDIV-ZINC00093801