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CHEMDIV-ZINC06902294

 MMsINC code: MMs01059836
Type: Ionized
Formula: C24H30FN4O+
SMILES:   Fc1ccc(N2CC[NH+](CC2)CCCNC(=O)c2cc3c([nH]c(C)c3C)cc2)cc1
InChI:   InChI=1/C24H29FN4O/c1-17-18(2)27-23-9-4-19(16-22(17)23)24(30)26-10-3-11-28-12-14-29(15-13-28)21-7-5-20(25)6-8-21/h4-9,16,27H,3,10-15H2,1-2H3,(H,26,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.9237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.529 g/mol  logS: -4.53561  SlogP: 2.44884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409811  Sterimol/B1: 2.34941  Sterimol/B2: 3.48481  Sterimol/B3: 5.90236
  Sterimol/B4: 6.69371  Sterimol/L: 23.1795 
 
 Surface and Volume Properties
  Accessible surface: 745.866  Positive charged surface: 503.691  Negative charged surface: 236.771  Volume: 413.625
  Hydrophobic surface: 637.477  Hydrophilic surface: 108.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01059835
CHEMDIV-ZINC06902294