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MAYBRIDGE-ZINC04302731

 MMsINC code: MMs02164728
Type: Neutral
Formula: C21H21ClFN3O
SMILES:   Clc1ccc(cc1)C1(O)CCN(CC1)Cc1c[nH]nc1-c1ccc(F)cc1
InChI:   InChI=1/C21H21ClFN3O/c22-18-5-3-17(4-6-18)21(27)9-11-26(12-10-21)14-16-13-24-25-20(16)15-1-7-19(23)8-2-15/h1-8,13,27H,9-12,14H2,(H,24,25)

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Potential Energy
Epot(MMFF94)=87.9485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.87 g/mol  logS: -5.23456  SlogP: 4.9307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103758  Sterimol/B1: 3.10897  Sterimol/B2: 4.6306  Sterimol/B3: 4.86034
  Sterimol/B4: 6.6604  Sterimol/L: 16.4551 
 
 Surface and Volume Properties
  Accessible surface: 602.508  Positive charged surface: 324.824  Negative charged surface: 277.685  Volume: 355.625
  Hydrophobic surface: 489.687  Hydrophilic surface: 112.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02164729
MAYBRIDGE-ZINC04302731