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COMGENEX-ZINC06711983

 MMsINC code: MMs01191645
Type: Neutral
Formula: C25H30FN3O2
SMILES:   Fc1cc(ccc1)C(CC(=O)NCCCN1CCOCC1)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C25H30FN3O2/c1-28-18-23(21-8-2-3-9-24(21)28)22(19-6-4-7-20(26)16-19)17-25(30)27-10-5-11-29-12-14-31-15-13-29/h2-4,6-9,16,18,22H,5,10-15,17H2,1H3,(H,27,30)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.3794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.532 g/mol  logS: -3.98689  SlogP: 4.0371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0940332  Sterimol/B1: 2.08021  Sterimol/B2: 3.69487  Sterimol/B3: 7.58862
  Sterimol/B4: 7.93771  Sterimol/L: 20.3226 
 
 Surface and Volume Properties
  Accessible surface: 752.175  Positive charged surface: 542.07  Negative charged surface: 205.33  Volume: 421.25
  Hydrophobic surface: 692.848  Hydrophilic surface: 59.327
 
 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


MMs01191646
COMGENEX-ZINC06711983