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CHEMDIV-ZINC04676781

 MMsINC code: MMs00941594
Type: Neutral
Formula: C25H29ClN2O2
SMILES:   Clc1ccc(cc1)CCN1C(c2c(cccc2)C1=O)C(=O)NC1CCCC(C)C1C
InChI:   InChI=1/C25H29ClN2O2/c1-16-6-5-9-22(17(16)2)27-24(29)23-20-7-3-4-8-21(20)25(30)28(23)15-14-18-10-12-19(26)13-11-18/h3-4,7-8,10-13,16-17,22-23H,5-6,9,14-15H2,1-2H3,(H,27,29)/t16-,17-,22+,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.972 g/mol  logS: -6.47178  SlogP: 5.11597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676126  Sterimol/B1: 3.56675  Sterimol/B2: 3.8072  Sterimol/B3: 5.96182
  Sterimol/B4: 9.34773  Sterimol/L: 17.4199 
 
 Surface and Volume Properties
  Accessible surface: 711.594  Positive charged surface: 400.214  Negative charged surface: 311.38  Volume: 416.125
  Hydrophobic surface: 617.574  Hydrophilic surface: 94.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.