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NIH-ZINC02461807

 MMsINC code: MMs02523811
Type: Neutral
Formula: C23H25FN4O3
SMILES:   Fc1ccccc1N1CCN(CC1)CCNC(=O)Cc1c2c([nH]c1C(O)=O)cccc2
InChI:   InChI=1/C23H25FN4O3/c24-18-6-2-4-8-20(18)28-13-11-27(12-14-28)10-9-25-21(29)15-17-16-5-1-3-7-19(16)26-22(17)23(30)31/h1-8,26H,9-15H2,(H,25,29)(H,30,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.476 g/mol  logS: -4.06816  SlogP: 2.48607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582741  Sterimol/B1: 2.4158  Sterimol/B2: 3.36058  Sterimol/B3: 5.08002
  Sterimol/B4: 8.74068  Sterimol/L: 20.6482 
 
 Surface and Volume Properties
  Accessible surface: 718.374  Positive charged surface: 469.845  Negative charged surface: 245.198  Volume: 396.125
  Hydrophobic surface: 557.545  Hydrophilic surface: 160.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.