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CHEMDIV-ZINC01214261

 MMsINC code: MMs00864411
Type: Neutral
Formula: C21H25F3N4O
SMILES:   FC(F)(F)C1n2ncc(c2NC(C1)c1ccc(cc1)C)C(=O)N1CCC(CC1)C
InChI:   InChI=1/C21H25F3N4O/c1-13-3-5-15(6-4-13)17-11-18(21(22,23)24)28-19(26-17)16(12-25-28)20(29)27-9-7-14(2)8-10-27/h3-6,12,14,17-18,26H,7-11H2,1-2H3/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.452 g/mol  logS: -4.80758  SlogP: 5.33482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144413  Sterimol/B1: 2.23327  Sterimol/B2: 3.41079  Sterimol/B3: 4.94944
  Sterimol/B4: 9.73216  Sterimol/L: 14.5184 
 
 Surface and Volume Properties
  Accessible surface: 611.871  Positive charged surface: 370.007  Negative charged surface: 241.864  Volume: 365.625
  Hydrophobic surface: 437.848  Hydrophilic surface: 174.023
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.