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CHEMDIV-ZINC03039844

 MMsINC code: MMs00906766
Type: Neutral
Formula: C24H27ClN2O2
SMILES:   Clc1ccc(cc1)CCN1C(c2ccc(cc2)C)C(=O)N(CC1=O)C1CCCC1
InChI:   InChI=1/C24H27ClN2O2/c1-17-6-10-19(11-7-17)23-24(29)27(21-4-2-3-5-21)16-22(28)26(23)15-14-18-8-12-20(25)13-9-18/h6-13,21,23H,2-5,14-16H2,1H3/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.945 g/mol  logS: -5.63394  SlogP: 4.64109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109939  Sterimol/B1: 2.08771  Sterimol/B2: 3.10215  Sterimol/B3: 4.63576
  Sterimol/B4: 9.46751  Sterimol/L: 18.4421 
 
 Surface and Volume Properties
  Accessible surface: 673.655  Positive charged surface: 404.192  Negative charged surface: 269.463  Volume: 400.75
  Hydrophobic surface: 626.935  Hydrophilic surface: 46.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.