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IBS-ZINC02416991

 MMsINC code: MMs01857133
Type: Neutral
Formula: C24H22N2O3
SMILES:   O=C1N(CCc2ccccc2)C(=O)C2C1C(N1C2c2c(C=C1)cccc2)C(=O)C
InChI:   InChI=1/C24H22N2O3/c1-15(27)21-19-20(22-18-10-6-5-9-17(18)12-14-25(21)22)24(29)26(23(19)28)13-11-16-7-3-2-4-8-16/h2-10,12,14,19-22H,11,13H2,1H3/t19-,20+,21+,22+/m1/s1

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Potential Energy
Epot(MMFF94)=118.098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.451 g/mol  logS: -4.08391  SlogP: 2.92457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147912  Sterimol/B1: 2.29272  Sterimol/B2: 3.40733  Sterimol/B3: 5.08792
  Sterimol/B4: 11.0301  Sterimol/L: 14.7115 
 
 Surface and Volume Properties
  Accessible surface: 620.008  Positive charged surface: 366.425  Negative charged surface: 253.583  Volume: 370.5
  Hydrophobic surface: 554.953  Hydrophilic surface: 65.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.