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KEYORGANICS-ZINC01403319

 MMsINC code: MMs02107991
Type: Neutral
Formula: C18H18N2O2
SMILES:   O=C/1N(c2c(cccc2)\C\1=N/OC(CC)C)c1ccccc1
InChI:   InChI=1/C18H18N2O2/c1-3-13(2)22-19-17-15-11-7-8-12-16(15)20(18(17)21)14-9-5-4-6-10-14/h4-13H,3H2,1-2H3/b19-17+/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.354 g/mol  logS: -4.84233  SlogP: 3.8841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0824391  Sterimol/B1: 2.23799  Sterimol/B2: 4.63412  Sterimol/B3: 5.18781
  Sterimol/B4: 5.31145  Sterimol/L: 16.0338 
 
 Surface and Volume Properties
  Accessible surface: 556.788  Positive charged surface: 334.129  Negative charged surface: 222.659  Volume: 296.375
  Hydrophobic surface: 456.452  Hydrophilic surface: 100.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.