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CHEMBRIDGE-ZINC00752780

 MMsINC code: MMs00643134
Type: Neutral
Formula: C23H23FN4O3
SMILES:   Fc1cc(ccc1)C(=O)Nc1n(ncc1C(=O)N1CC(OC(C1)C)C)-c1ccccc1
InChI:   InChI=1/C23H23FN4O3/c1-15-13-27(14-16(2)31-15)23(30)20-12-25-28(19-9-4-3-5-10-19)21(20)26-22(29)17-7-6-8-18(24)11-17/h3-12,15-16H,13-14H2,1-2H3,(H,26,29)/t15-,16+

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Potential Energy
Epot(MMFF94)=146.926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.46 g/mol  logS: -5.10106  SlogP: 3.5131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0949056  Sterimol/B1: 3.30922  Sterimol/B2: 4.95171  Sterimol/B3: 6.10625
  Sterimol/B4: 7.26027  Sterimol/L: 16.1189 
 
 Surface and Volume Properties
  Accessible surface: 678.758  Positive charged surface: 398.588  Negative charged surface: 280.169  Volume: 392.25
  Hydrophobic surface: 573.181  Hydrophilic surface: 105.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.