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CHEMDIV-ZINC04793633

 MMsINC code: MMs00956953
Type: Ionized
Formula: C33H37FN5O2+
SMILES:   Fc1ccccc1N1CC[NH+](CC1)CCCNC(=O)C1c2c(cccc2)C(=O)N(C)C1c1c2c
(n(c1)C)cccc2
InChI:   InChI=1/C33H36FN5O2/c1-36-22-26(23-10-5-7-14-28(23)36)31-30(24-11-3-4-12-25(24)33(41)37(31)2)32(40)35-16-9-17-38-18-20-39(21-19-38)29-15-8-6-13-27(29)34/h3-8,10-15,22,30-31H,9,16-21H2,1-2H3,(H,35,40)/p+1/t30-,31-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 554.69 g/mol  logS: -5.84867  SlogP: 3.594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0790076  Sterimol/B1: 2.35229  Sterimol/B2: 2.72909  Sterimol/B3: 6.4991
  Sterimol/B4: 11.8383  Sterimol/L: 21.9472 
 
 Surface and Volume Properties
  Accessible surface: 887.637  Positive charged surface: 619.631  Negative charged surface: 266.811  Volume: 550.75
  Hydrophobic surface: 792.813  Hydrophilic surface: 94.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs00956952
CHEMDIV-ZINC04793633