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PUBCHEM-ZINC01009285

 MMsINC code: MMs02755996
Type: Neutral
Formula: C18H20F2N4O
SMILES:   FC(F)C1n2ncc(c2NC(C1)C1CC1)C(=O)Nc1ccc(cc1)C
InChI:   InChI=1/C18H20F2N4O/c1-10-2-6-12(7-3-10)22-18(25)13-9-21-24-15(16(19)20)8-14(11-4-5-11)23-17(13)24/h2-3,6-7,9,11,14-16,23H,4-5,8H2,1H3,(H,22,25)/t14-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.381 g/mol  logS: -3.77399  SlogP: 4.35962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425261  Sterimol/B1: 3.2769  Sterimol/B2: 3.55079  Sterimol/B3: 4.85639
  Sterimol/B4: 6.17116  Sterimol/L: 16.6607 
 
 Surface and Volume Properties
  Accessible surface: 591.144  Positive charged surface: 363.979  Negative charged surface: 227.165  Volume: 318.375
  Hydrophobic surface: 437.244  Hydrophilic surface: 153.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.