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IFLAB-ZINC01297952

 MMsINC code: MMs01984160
Type: Neutral
Formula: C22H18N2O
SMILES:   O=C(CN1Cc2c(cccc2)C1=N)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C22H18N2O/c23-22-20-9-5-4-8-19(20)14-24(22)15-21(25)18-12-10-17(11-13-18)16-6-2-1-3-7-16/h1-13,23H,14-15H2/b23-22-

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Potential Energy
Epot(MMFF94)=106.382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.399 g/mol  logS: -6.27381  SlogP: 4.64387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390754  Sterimol/B1: 3.60331  Sterimol/B2: 3.93198  Sterimol/B3: 3.93674
  Sterimol/B4: 4.14828  Sterimol/L: 20.2436 
 
 Surface and Volume Properties
  Accessible surface: 605.329  Positive charged surface: 316.577  Negative charged surface: 277.68  Volume: 328.75
  Hydrophobic surface: 521.114  Hydrophilic surface: 84.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.