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PUBCHEM-ZINC05626316

 MMsINC code: MMs03328703
Type: Neutral
Formula: C23H20FN3O2
SMILES:   Fc1ccccc1CNC(=O)C1C2CC(C=C2)C1c1nc(O)c2c(n1)cccc2
InChI:   InChI=1/C23H20FN3O2/c24-17-7-3-1-5-15(17)12-25-23(29)20-14-10-9-13(11-14)19(20)21-26-18-8-4-2-6-16(18)22(28)27-21/h1-10,13-14,19-20H,11-12H2,(H,25,29)(H,26,27,28)/t13-,14+,19-,20-/m1/s1

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Potential Energy
Epot(MMFF94)=89.4154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.43 g/mol  logS: -4.64875  SlogP: 3.963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0959763  Sterimol/B1: 2.45207  Sterimol/B2: 3.42193  Sterimol/B3: 4.86978
  Sterimol/B4: 8.0508  Sterimol/L: 17.9417 
 
 Surface and Volume Properties
  Accessible surface: 645.227  Positive charged surface: 384.515  Negative charged surface: 255.296  Volume: 362.375
  Hydrophobic surface: 510.978  Hydrophilic surface: 134.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.