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CHEMDIV-ZINC07003618

 MMsINC code: MMs01070166
Type: Neutral
Formula: C25H25FN4O
SMILES:   Fc1cc(-n2nc(c3c2nc(cc3C(=O)NC(CCc2ccccc2)C)C)C)ccc1
InChI:   InChI=1/C25H25FN4O/c1-16(12-13-19-8-5-4-6-9-19)28-25(31)22-14-17(2)27-24-23(22)18(3)29-30(24)21-11-7-10-20(26)15-21/h4-11,14-16H,12-13H2,1-3H3,(H,28,31)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.5 g/mol  logS: -6.79063  SlogP: 4.92751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146999  Sterimol/B1: 2.29094  Sterimol/B2: 2.54808  Sterimol/B3: 7.4374
  Sterimol/B4: 8.16505  Sterimol/L: 19.7112 
 
 Surface and Volume Properties
  Accessible surface: 723.231  Positive charged surface: 416.971  Negative charged surface: 300.607  Volume: 408.875
  Hydrophobic surface: 671.184  Hydrophilic surface: 52.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.