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IFLAB-ZINC04272205

 MMsINC code: MMs02033033
Type: Neutral
Formula: C23H22FN3O3
SMILES:   Fc1cc(NC(=O)C(=O)c2c3c(n(c2)CC(=O)N2CCCC2)cccc3)ccc1C
InChI:   InChI=1/C23H22FN3O3/c1-15-8-9-16(12-19(15)24)25-23(30)22(29)18-13-27(20-7-3-2-6-17(18)20)14-21(28)26-10-4-5-11-26/h2-3,6-9,12-13H,4-5,10-11,14H2,1H3,(H,25,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.445 g/mol  logS: -4.94454  SlogP: 3.79902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326739  Sterimol/B1: 3.08416  Sterimol/B2: 3.25143  Sterimol/B3: 3.47331
  Sterimol/B4: 10.3692  Sterimol/L: 18.3825 
 
 Surface and Volume Properties
  Accessible surface: 696.013  Positive charged surface: 426.112  Negative charged surface: 264.292  Volume: 382.125
  Hydrophobic surface: 590.194  Hydrophilic surface: 105.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.