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CHEMDIV-ZINC06803818

 MMsINC code: MMs01030973
Type: Neutral
Formula: C21H22ClFN2O2
SMILES:   Clc1cc(F)ccc1Cn1c2c(cccc2)c(CNC(CC)C)c1C(O)=O
InChI:   InChI=1/C21H22ClFN2O2/c1-3-13(2)24-11-17-16-6-4-5-7-19(16)25(20(17)21(26)27)12-14-8-9-15(23)10-18(14)22/h4-10,13,24H,3,11-12H2,1-2H3,(H,26,27)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.9237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.87 g/mol  logS: -5.08497  SlogP: 5.6012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0729838  Sterimol/B1: 3.55019  Sterimol/B2: 3.79128  Sterimol/B3: 4.824
  Sterimol/B4: 6.41154  Sterimol/L: 16.0381 
 
 Surface and Volume Properties
  Accessible surface: 611.086  Positive charged surface: 341.657  Negative charged surface: 263.931  Volume: 361.875
  Hydrophobic surface: 485.995  Hydrophilic surface: 125.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.