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ASINEX-ZINC01329971

 MMsINC code: MMs00236951
Type: Neutral
Formula: C19H26FN3O2
SMILES:   Fc1cc(NC(=O)C2N(CCC2)C(=O)NC2CCCCC2)ccc1C
InChI:   InChI=1/C19H26FN3O2/c1-13-9-10-15(12-16(13)20)21-18(24)17-8-5-11-23(17)19(25)22-14-6-3-2-4-7-14/h9-10,12,14,17H,2-8,11H2,1H3,(H,21,24)(H,22,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.8215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.434 g/mol  logS: -3.97374  SlogP: 3.57932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0756034  Sterimol/B1: 2.25965  Sterimol/B2: 3.46391  Sterimol/B3: 4.20125
  Sterimol/B4: 9.73174  Sterimol/L: 16.3629 
 
 Surface and Volume Properties
  Accessible surface: 623.093  Positive charged surface: 445.389  Negative charged surface: 177.704  Volume: 336.875
  Hydrophobic surface: 572.128  Hydrophilic surface: 50.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.