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CHEMDIV-ZINC06803727

 MMsINC code: MMs01030882
Type: Neutral
Formula: C25H23ClN2O2
SMILES:   Clc1cc(ccc1)Cn1c2c(cccc2)c(CNC(C)c2ccccc2)c1C(O)=O
InChI:   InChI=1/C25H23ClN2O2/c1-17(19-9-3-2-4-10-19)27-15-22-21-12-5-6-13-23(21)28(24(22)25(29)30)16-18-8-7-11-20(26)14-18/h2-14,17,27H,15-16H2,1H3,(H,29,30)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.5017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.924 g/mol  logS: -6.02891  SlogP: 6.5203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0783795  Sterimol/B1: 2.50113  Sterimol/B2: 2.7529  Sterimol/B3: 5.11556
  Sterimol/B4: 8.75928  Sterimol/L: 18.7216 
 
 Surface and Volume Properties
  Accessible surface: 693.318  Positive charged surface: 360.593  Negative charged surface: 326.228  Volume: 404.875
  Hydrophobic surface: 591.669  Hydrophilic surface: 101.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.