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CHEMDIV-ZINC04793626

 MMsINC code: MMs00956949
Type: Neutral
Formula: C33H36FN5O2
SMILES:   Fc1ccccc1N1CCN(CC1)CCCNC(=O)C1c2c(cccc2)C(=O)N(C)C1c1c2c(n(c
1)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)/t30-,31+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=183.524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 553.682 g/mol  logS: -5.87306  SlogP: 5.0111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0822457  Sterimol/B1: 3.96134  Sterimol/B2: 5.78438  Sterimol/B3: 6.37983
  Sterimol/B4: 6.56981  Sterimol/L: 23.5548 
 
 Surface and Volume Properties
  Accessible surface: 897.753  Positive charged surface: 618.712  Negative charged surface: 274.861  Volume: 542.75
  Hydrophobic surface: 829.786  Hydrophilic surface: 67.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00956950
CHEMDIV-ZINC04793626