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CHEMDIV-ZINC03030817

 MMsINC code: MMs00905300
Type: Neutral
Formula: C23H28ClN3O2
SMILES:   Clc1ccc(N2C(c3c(c(n(C)c3C)C)C2=O)C(=O)NC2CCC(CC2)C)cc1
InChI:   InChI=1/C23H28ClN3O2/c1-13-5-9-17(10-6-13)25-22(28)21-19-14(2)26(4)15(3)20(19)23(29)27(21)18-11-7-16(24)8-12-18/h7-8,11-13,17,21H,5-6,9-10H2,1-4H3,(H,25,28)/t13-,17-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.949 g/mol  logS: -5.22851  SlogP: 5.14644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0640136  Sterimol/B1: 2.26554  Sterimol/B2: 2.85965  Sterimol/B3: 4.57
  Sterimol/B4: 12.279  Sterimol/L: 16.4112 
 
 Surface and Volume Properties
  Accessible surface: 667.788  Positive charged surface: 410.178  Negative charged surface: 257.61  Volume: 400.125
  Hydrophobic surface: 581.983  Hydrophilic surface: 85.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.