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PUBCHEM-ZINC01912790

 MMsINC code: MMs02829618
Type: Neutral
Formula: C21H28N2O3
SMILES:   O=C1NC(=O)N(COCC=C(C)C)C(Cc2cc(cc(c2)C)C)=C1CC
InChI:   InChI=1/C21H28N2O3/c1-6-18-19(12-17-10-15(4)9-16(5)11-17)23(21(25)22-20(18)24)13-26-8-7-14(2)3/h7,9-11H,6,8,12-13H2,1-5H3,(H,22,24,25)

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Potential Energy
Epot(MMFF94)=63.1038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.466 g/mol  logS: -4.92041  SlogP: 4.00211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195965  Sterimol/B1: 2.39356  Sterimol/B2: 2.569  Sterimol/B3: 7.21223
  Sterimol/B4: 9.97559  Sterimol/L: 16.0163 
 
 Surface and Volume Properties
  Accessible surface: 636.477  Positive charged surface: 398.429  Negative charged surface: 238.048  Volume: 362.875
  Hydrophobic surface: 474.836  Hydrophilic surface: 161.641
 
 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.