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CHEMDIV-ZINC04544070

 MMsINC code: MMs00936894
Type: Neutral
Formula: C25H21ClN2O2
SMILES:   Clc1cc2c(N(Cc3ccc(cc3)C)C(=O)C2(O)c2c3c([nH]c2C)cccc3)cc1
InChI:   InChI=1/C25H21ClN2O2/c1-15-7-9-17(10-8-15)14-28-22-12-11-18(26)13-20(22)25(30,24(28)29)23-16(2)27-21-6-4-3-5-19(21)23/h3-13,27,30H,14H2,1-2H3/t25-/m1/s1

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Potential Energy
Epot(MMFF94)=107.454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.908 g/mol  logS: -6.74814  SlogP: 5.79874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131959  Sterimol/B1: 4.35281  Sterimol/B2: 4.99977  Sterimol/B3: 5.15961
  Sterimol/B4: 6.59408  Sterimol/L: 17.0601 
 
 Surface and Volume Properties
  Accessible surface: 655.892  Positive charged surface: 348.914  Negative charged surface: 304.483  Volume: 390.625
  Hydrophobic surface: 573.888  Hydrophilic surface: 82.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.