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NCID-ZINC05554651

 MMsINC code: MMs02475248
Type: Neutral
Formula: C18H18N2O2
SMILES:   O(C)C1N(N=C(Cc2c1cccc2)c1ccccc1)C(=O)C
InChI:   InChI=1/C18H18N2O2/c1-13(21)20-18(22-2)16-11-7-6-10-15(16)12-17(19-20)14-8-4-3-5-9-14/h3-11,18H,12H2,1-2H3/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=127.725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.354 g/mol  logS: -3.94556  SlogP: 3.23597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140726  Sterimol/B1: 2.25213  Sterimol/B2: 2.45488  Sterimol/B3: 6.52017
  Sterimol/B4: 8.63255  Sterimol/L: 14.2396 
 
 Surface and Volume Properties
  Accessible surface: 527.489  Positive charged surface: 317.95  Negative charged surface: 209.539  Volume: 293.75
  Hydrophobic surface: 482.745  Hydrophilic surface: 44.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.