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FDA-ZINC03831123

 MMsINC code: MMs01727025
Type: Ionized
Formula: C29H39FN3O3+
SMILES:   Fc1cc2c(cc1)C(C(C)C)C(OC(=O)COC)(CC2)CC[NH+](CCCc1[nH]c2c(n1
)cccc2)C
InChI:   InChI=1/C29H38FN3O3/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,36-27(34)19-35-4)15-17-33(3)16-7-10-26-31-24-8-5-6-9-25(24)32-26/h5-6,8-9,11-12,18,20,28H,7,10,13-17,19H2,1-4H3,(H,31,32)/p+1/t28-,29+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.2542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.647 g/mol  logS: -6.24148  SlogP: 3.85374  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0699827  Sterimol/B1: 2.48389  Sterimol/B2: 2.97517  Sterimol/B3: 5.9243
  Sterimol/B4: 11.0463  Sterimol/L: 22.3654 
 
 Surface and Volume Properties
  Accessible surface: 838.354  Positive charged surface: 595.741  Negative charged surface: 242.613  Volume: 503.5
  Hydrophobic surface: 711.257  Hydrophilic surface: 127.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs01727024
FDA-ZINC03831123