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IBS-ZINC02203271

 MMsINC code: MMs01801450
Type: Neutral
Formula: C22H23N3O2
SMILES:   O=C1C(c2ccccc2)=C(NC(=O)C(C)C)N(N=C1C)c1ccc(cc1)C
InChI:   InChI=1/C22H23N3O2/c1-14(2)22(27)23-21-19(17-8-6-5-7-9-17)20(26)16(4)24-25(21)18-12-10-15(3)11-13-18/h5-14H,1-4H3,(H,23,27)

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Potential Energy
Epot(MMFF94)=130.457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.445 g/mol  logS: -5.56315  SlogP: 3.90102  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.14017  Sterimol/B1: 3.54601  Sterimol/B2: 4.3491  Sterimol/B3: 5.25946
  Sterimol/B4: 7.8178  Sterimol/L: 15.6153 
 
 Surface and Volume Properties
  Accessible surface: 619.027  Positive charged surface: 385.984  Negative charged surface: 233.044  Volume: 362.75
  Hydrophobic surface: 521.475  Hydrophilic surface: 97.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.