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PUBCHEM-ZINC05930631

 MMsINC code: MMs03449253
Type: Neutral
Formula: C21H23N3O2
SMILES:   Oc1cc(C)c(N2\C(=C/c3cc(N)ccc3)\C(=O)N=C2C)cc1C(C)C
InChI:   InChI=1/C21H23N3O2/c1-12(2)17-11-18(13(3)8-20(17)25)24-14(4)23-21(26)19(24)10-15-6-5-7-16(22)9-15/h5-12,25H,22H2,1-4H3/b19-10-

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Potential Energy
Epot(MMFF94)=145.314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.434 g/mol  logS: -5.16884  SlogP: 4.21232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.319798  Sterimol/B1: 2.53006  Sterimol/B2: 5.42207  Sterimol/B3: 5.62651
  Sterimol/B4: 6.33167  Sterimol/L: 12.0791 
 
 Surface and Volume Properties
  Accessible surface: 543.381  Positive charged surface: 339.177  Negative charged surface: 204.204  Volume: 343.875
  Hydrophobic surface: 332.14  Hydrophilic surface: 211.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.