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CHEMBRIDGE-ZINC02893876

 MMsINC code: MMs00737275
Type: Neutral
Formula: C18H22N2O2
SMILES:   O=[N+]([O-])c1ccc(cc1)CN(Cc1ccccc1)CCCC
InChI:   InChI=1/C18H22N2O2/c1-2-3-13-19(14-16-7-5-4-6-8-16)15-17-9-11-18(12-10-17)20(21)22/h4-12H,2-3,13-15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.0009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.386 g/mol  logS: -4.85866  SlogP: 4.9299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15824  Sterimol/B1: 2.34441  Sterimol/B2: 2.81995  Sterimol/B3: 4.76374
  Sterimol/B4: 9.61178  Sterimol/L: 14.8792 
 
 Surface and Volume Properties
  Accessible surface: 573.1  Positive charged surface: 330.377  Negative charged surface: 242.724  Volume: 307.125
  Hydrophobic surface: 458.304  Hydrophilic surface: 114.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs00737276
CHEMBRIDGE-ZINC02893876