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COMGENEX-ZINC06711988

 MMsINC code: MMs01191648
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.829 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: 0.0804924  Sterimol/B1: 2.32437  Sterimol/B2: 3.68624  Sterimol/B3: 7.61566
  Sterimol/B4: 8.1596  Sterimol/L: 20.1328 
 
 Surface and Volume Properties
  Accessible surface: 750.068  Positive charged surface: 540.123  Negative charged surface: 205.17  Volume: 422.25
  Hydrophobic surface: 691.119  Hydrophilic surface: 58.949
 
 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


MMs01191649
COMGENEX-ZINC06711988