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CHEMBLOCK-ZINC04785378

 MMsINC code: MMs00580286
Type: Neutral
Formula: C20H24FN3O
SMILES:   Fc1ccc(cc1)Cn1nc(NC(=O)CC2C3CC(C2)CC3)cc1C
InChI:   InChI=1/C20H24FN3O/c1-13-8-19(23-24(13)12-14-3-6-18(21)7-4-14)22-20(25)11-17-10-15-2-5-16(17)9-15/h3-4,6-8,15-17H,2,5,9-12H2,1H3,(H,22,23,25)/t15-,16+,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.4464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.43 g/mol  logS: -5.70092  SlogP: 4.41012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057085  Sterimol/B1: 2.30234  Sterimol/B2: 3.66033  Sterimol/B3: 4.05405
  Sterimol/B4: 7.52278  Sterimol/L: 17.7506 
 
 Surface and Volume Properties
  Accessible surface: 603.062  Positive charged surface: 402.62  Negative charged surface: 200.442  Volume: 335.375
  Hydrophobic surface: 525.753  Hydrophilic surface: 77.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.