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CHEMSTAR-ZINC03147005

 MMsINC code: MMs01084157
Type: Neutral
Formula: C28H33N3O2
SMILES:   O=C(Nc1c(cccc1C)C)C1(N(C(=O)c2nc3c(cc2)cccc3)CCC)CCCCC1
InChI:   InChI=1/C28H33N3O2/c1-4-19-31(26(32)24-16-15-22-13-6-7-14-23(22)29-24)28(17-8-5-9-18-28)27(33)30-25-20(2)11-10-12-21(25)3/h6-7,10-16H,4-5,8-9,17-19H2,1-3H3,(H,30,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=219.877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.591 g/mol  logS: -6.48397  SlogP: 6.04544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.243546  Sterimol/B1: 2.31382  Sterimol/B2: 5.3712  Sterimol/B3: 7.84024
  Sterimol/B4: 8.1275  Sterimol/L: 16.5162 
 
 Surface and Volume Properties
  Accessible surface: 673.033  Positive charged surface: 409.905  Negative charged surface: 257.592  Volume: 445
  Hydrophobic surface: 616.775  Hydrophilic surface: 56.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.