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NCID-ZINC01653513

 MMsINC code: MMs02292501
Type: Neutral
Formula: C26H29ClN4O4
SMILES:   ClCC1c2c3c([nH]cc3C)c(OC(=O)C)cc2N(C1)C(=O)\C=C\c1n(cc(NC(=O
)CCC)c1)C
InChI:   InChI=1/C26H29ClN4O4/c1-5-6-22(33)29-18-9-19(30(4)14-18)7-8-23(34)31-13-17(11-27)25-20(31)10-21(35-16(3)32)26-24(25)15(2)12-28-26/h7-10,12,14,17,28H,5-6,11,13H2,1-4H3,(H,29,33)/b8-7+/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.995 g/mol  logS: -4.79889  SlogP: 5.22032  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0167016  Sterimol/B1: 2.96109  Sterimol/B2: 3.09021  Sterimol/B3: 3.89298
  Sterimol/B4: 10.4518  Sterimol/L: 20.2541 
 
 Surface and Volume Properties
  Accessible surface: 822.133  Positive charged surface: 503.089  Negative charged surface: 313.385  Volume: 463.375
  Hydrophobic surface: 563.206  Hydrophilic surface: 258.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.