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VITASM-ZINC04816596

 MMsINC code: MMs03966601
Type: Neutral
Formula: C23H25FN4O
SMILES:   Fc1ccc(cc1)C1n2ncnc2N(C(=O)CC(C)C)C(C1)c1ccc(cc1)C
InChI:   InChI=1/C23H25FN4O/c1-15(2)12-22(29)27-20(17-6-4-16(3)5-7-17)13-21(28-23(27)25-14-26-28)18-8-10-19(24)11-9-18/h4-11,14-15,20-21H,12-13H2,1-3H3/t20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.478 g/mol  logS: -6.47011  SlogP: 5.03012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136462  Sterimol/B1: 2.43029  Sterimol/B2: 3.64188  Sterimol/B3: 4.84197
  Sterimol/B4: 10.5217  Sterimol/L: 15.4899 
 
 Surface and Volume Properties
  Accessible surface: 662.226  Positive charged surface: 432.579  Negative charged surface: 229.648  Volume: 381.375
  Hydrophobic surface: 558.393  Hydrophilic surface: 103.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.