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CHEMBRIDGE-ZINC03462430

 MMsINC code: MMs00753502
Type: Neutral
Formula: C21H24N2O2
SMILES:   O(CCCN1C=Nc2c(cccc2)C1=O)c1cc(cc(c1)C)C(C)C
InChI:   InChI=1/C21H24N2O2/c1-15(2)17-11-16(3)12-18(13-17)25-10-6-9-23-14-22-20-8-5-4-7-19(20)21(23)24/h4-5,7-8,11-15H,6,9-10H2,1-3H3

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Potential Energy
Epot(MMFF94)=58.3703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.435 g/mol  logS: -6.00651  SlogP: 4.70312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518623  Sterimol/B1: 2.10436  Sterimol/B2: 3.66368  Sterimol/B3: 4.37233
  Sterimol/B4: 8.02325  Sterimol/L: 18.9275 
 
 Surface and Volume Properties
  Accessible surface: 642.254  Positive charged surface: 426.898  Negative charged surface: 215.356  Volume: 347.875
  Hydrophobic surface: 532.699  Hydrophilic surface: 109.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.