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ASINEX-ZINC04931634

 MMsINC code: MMs00405049
Type: Neutral
Formula: C22H25FN4O3
SMILES:   Fc1ccccc1N1CCN(CC1)C(=O)Cn1c2c(n(cc2)C)cc1C(OCC)=O
InChI:   InChI=1/C22H25FN4O3/c1-3-30-22(29)20-14-19-18(8-9-24(19)2)27(20)15-21(28)26-12-10-25(11-13-26)17-7-5-4-6-16(17)23/h4-9,14H,3,10-13,15H2,1-2H3

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Potential Energy
Epot(MMFF94)=138.885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.465 g/mol  logS: -2.96883  SlogP: 3.27  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493713  Sterimol/B1: 2.57018  Sterimol/B2: 2.94559  Sterimol/B3: 4.39082
  Sterimol/B4: 10.757  Sterimol/L: 18.1778 
 
 Surface and Volume Properties
  Accessible surface: 680.202  Positive charged surface: 451.736  Negative charged surface: 228.465  Volume: 392.375
  Hydrophobic surface: 571.264  Hydrophilic surface: 108.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.