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CHEMDIV-ZINC05451189

 MMsINC code: MMs00996134
Type: Neutral
Formula: C20H21ClN2O3
SMILES:   Clc1cc2c(oc(C(=O)NCC(N3CCCC3)c3occc3)c2C)cc1
InChI:   InChI=1/C20H21ClN2O3/c1-13-15-11-14(21)6-7-17(15)26-19(13)20(24)22-12-16(18-5-4-10-25-18)23-8-2-3-9-23/h4-7,10-11,16H,2-3,8-9,12H2,1H3,(H,22,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.9591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.852 g/mol  logS: -5.99376  SlogP: 4.65002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570401  Sterimol/B1: 2.15335  Sterimol/B2: 2.56814  Sterimol/B3: 5.02046
  Sterimol/B4: 8.07305  Sterimol/L: 18.512 
 
 Surface and Volume Properties
  Accessible surface: 634.517  Positive charged surface: 365.224  Negative charged surface: 263.238  Volume: 347.125
  Hydrophobic surface: 592.017  Hydrophilic surface: 42.5
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00996135
CHEMDIV-ZINC05451189