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IBS-ZINC05342542

 MMsINC code: MMs01940289
Type: Neutral
Formula: C21H19ClFN3O3
SMILES:   Clc1cc(-c2n[nH]c3c2C(N(CCCO)C3=O)c2ccc(F)cc2)c(O)cc1C
InChI:   InChI=1/C21H19ClFN3O3/c1-11-9-16(28)14(10-15(11)22)18-17-19(25-24-18)21(29)26(7-2-8-27)20(17)12-3-5-13(23)6-4-12/h3-6,9-10,20,27-28H,2,7-8H2,1H3,(H,24,25)/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=97.1032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.852 g/mol  logS: -5.12648  SlogP: 3.90632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135888  Sterimol/B1: 4.25612  Sterimol/B2: 4.3899  Sterimol/B3: 5.08488
  Sterimol/B4: 7.18329  Sterimol/L: 16.4567 
 
 Surface and Volume Properties
  Accessible surface: 629.153  Positive charged surface: 362.001  Negative charged surface: 267.152  Volume: 362.375
  Hydrophobic surface: 433.524  Hydrophilic surface: 195.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: no related molecules available.