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CHEMDIV-ZINC02471993

 MMsINC code: MMs00879353
Type: Neutral
Formula: C20H21FN4
SMILES:   Fc1ccc(cc1)C1Nc2n(ncn2)C(C1)c1ccc(cc1)C(C)C
InChI:   InChI=1/C20H21FN4/c1-13(2)14-3-5-16(6-4-14)19-11-18(15-7-9-17(21)10-8-15)24-20-22-12-23-25(19)20/h3-10,12-13,18-19H,11H2,1-2H3,(H,22,23,24)/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.4875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.414 g/mol  logS: -5.96134  SlogP: 4.8779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109152  Sterimol/B1: 2.3062  Sterimol/B2: 3.62827  Sterimol/B3: 4.73886
  Sterimol/B4: 9.02566  Sterimol/L: 16.3046 
 
 Surface and Volume Properties
  Accessible surface: 600.116  Positive charged surface: 378.797  Negative charged surface: 221.319  Volume: 328.75
  Hydrophobic surface: 458.614  Hydrophilic surface: 141.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.