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CHEMDIV-ZINC06913476

 MMsINC code: MMs01060128
Type: Ionized
Formula: C25H31FN3O+
SMILES:   Fc1ccc(cc1)Cn1c2c(cc(cc2)C(=O)NCCC[NH+]2CCCC2)c(C)c1C
InChI:   InChI=1/C25H30FN3O/c1-18-19(2)29(17-20-6-9-22(26)10-7-20)24-11-8-21(16-23(18)24)25(30)27-12-5-15-28-13-3-4-14-28/h6-11,16H,3-5,12-15,17H2,1-2H3,(H,27,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.3201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.541 g/mol  logS: -4.87931  SlogP: 3.51054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413604  Sterimol/B1: 2.34657  Sterimol/B2: 2.54709  Sterimol/B3: 5.08255
  Sterimol/B4: 8.25008  Sterimol/L: 22.1652 
 
 Surface and Volume Properties
  Accessible surface: 732.178  Positive charged surface: 504.972  Negative charged surface: 222.63  Volume: 420.375
  Hydrophobic surface: 649.94  Hydrophilic surface: 82.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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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Parent related molecule:


MMs01060127
CHEMDIV-ZINC06913476