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COMGENEX-ZINC06713503

 MMsINC code: MMs01192414
Type: Ionized
Formula: C24H29FN3O2+
SMILES:   Fc1cc(ccc1)C(CC(=O)NCC[NH+]1CCOCC1)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C24H28FN3O2/c1-27-17-22(20-7-2-3-8-23(20)27)21(18-5-4-6-19(25)15-18)16-24(29)26-9-10-28-11-13-30-14-12-28/h2-8,15,17,21H,9-14,16H2,1H3,(H,26,29)/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.0243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.513 g/mol  logS: -3.76073  SlogP: 2.2299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20811  Sterimol/B1: 3.29012  Sterimol/B2: 6.15181  Sterimol/B3: 6.23377
  Sterimol/B4: 7.09617  Sterimol/L: 15.6408 
 
 Surface and Volume Properties
  Accessible surface: 693.656  Positive charged surface: 506.811  Negative charged surface: 183.978  Volume: 412
  Hydrophobic surface: 629.944  Hydrophilic surface: 63.712
 
 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:


MMs01192413
COMGENEX-ZINC06713503