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NCID-ZINC00607741

 MMsINC code: MMs02217503
Type: Ionized
Formula: C24H27FN3O+
SMILES:   Fc1ccc(cc1)C(=O)CCCN1CC2[NH+](Cc3[nH]c4c(c3C2)cccc4)CC1
InChI:   InChI=1/C24H26FN3O/c25-18-9-7-17(8-10-18)24(29)6-3-11-27-12-13-28-16-23-21(14-19(28)15-27)20-4-1-2-5-22(20)26-23/h1-2,4-5,7-10,19,26H,3,6,11-16H2/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.6194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.498 g/mol  logS: -4.38328  SlogP: 2.86167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142015  Sterimol/B1: 2.50031  Sterimol/B2: 2.62835  Sterimol/B3: 3.50523
  Sterimol/B4: 7.05901  Sterimol/L: 23.239 
 
 Surface and Volume Properties
  Accessible surface: 689.536  Positive charged surface: 459.883  Negative charged surface: 224.061  Volume: 388.625
  Hydrophobic surface: 605.614  Hydrophilic surface: 83.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02217502
NCID-ZINC00607741