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NCID-ZINC04974816

 MMsINC code: MMs02422865
Type: Neutral
Formula: C14H18N2O2
SMILES:   O=[N+]([O-])C1C(CC=CC1N(C)C)c1ccccc1
InChI:   InChI=1/C14H18N2O2/c1-15(2)13-10-6-9-12(14(13)16(17)18)11-7-4-3-5-8-11/h3-8,10,12-14H,9H2,1-2H3/t12-,13+,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.3561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.31 g/mol  logS: -2.48965  SlogP: 2.3056  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.177613  Sterimol/B1: 3.03859  Sterimol/B2: 3.7316  Sterimol/B3: 5.11997
  Sterimol/B4: 5.12827  Sterimol/L: 12.9154 
 
 Surface and Volume Properties
  Accessible surface: 449.465  Positive charged surface: 295.769  Negative charged surface: 153.696  Volume: 245
  Hydrophobic surface: 376.458  Hydrophilic surface: 73.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02422866
NCID-ZINC04974816