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CHEMDIV-ZINC04712563

 MMsINC code: MMs00943604
Type: Neutral
Formula: C25H32FN3O2
SMILES:   Fc1ccc(cc1)CN1C(CCC1=O)C(=O)NCCCN(Cc1ccccc1)C(C)C
InChI:   InChI=1/C25H32FN3O2/c1-19(2)28(17-20-7-4-3-5-8-20)16-6-15-27-25(31)23-13-14-24(30)29(23)18-21-9-11-22(26)12-10-21/h3-5,7-12,19,23H,6,13-18H2,1-2H3,(H,27,31)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.8876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.548 g/mol  logS: -4.64708  SlogP: 4.2664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539168  Sterimol/B1: 2.66599  Sterimol/B2: 2.77421  Sterimol/B3: 5.1218
  Sterimol/B4: 8.85841  Sterimol/L: 19.6606 
 
 Surface and Volume Properties
  Accessible surface: 752.739  Positive charged surface: 471.705  Negative charged surface: 281.034  Volume: 432
  Hydrophobic surface: 639.402  Hydrophilic surface: 113.337
 
 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


MMs00943605
CHEMDIV-ZINC04712563