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CHEMDIV-ZINC06893177

 MMsINC code: MMs01054787
Type: Neutral
Formula: C21H18N2O3
SMILES:   O1Cc2c(onc2C(=O)N2CCc3c(C2)cccc3)-c2cc(ccc12)C
InChI:   InChI=1/C21H18N2O3/c1-13-6-7-18-16(10-13)20-17(12-25-18)19(22-26-20)21(24)23-9-8-14-4-2-3-5-15(14)11-23/h2-7,10H,8-9,11-12H2,1H3

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Potential Energy
Epot(MMFF94)=120.846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.386 g/mol  logS: -5.21794  SlogP: 4.27369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339728  Sterimol/B1: 2.94159  Sterimol/B2: 3.05676  Sterimol/B3: 3.87786
  Sterimol/B4: 7.0825  Sterimol/L: 16.8748 
 
 Surface and Volume Properties
  Accessible surface: 587.584  Positive charged surface: 368.367  Negative charged surface: 219.217  Volume: 323.5
  Hydrophobic surface: 516.136  Hydrophilic surface: 71.448
 
 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.