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IBS-ZINC02102817

 MMsINC code: MMs01785453
Type: Neutral
Formula: C28H38N2O2
SMILES:   OC12C(CCCC1)C(N(CC2)C(=O)CCc1ccccc1)c1ccc(N(CC)CC)cc1
InChI:   InChI=1/C28H38N2O2/c1-3-29(4-2)24-16-14-23(15-17-24)27-25-12-8-9-19-28(25,32)20-21-30(27)26(31)18-13-22-10-6-5-7-11-22/h5-7,10-11,14-17,25,27,32H,3-4,8-9,12-13,18-21H2,1-2H3/t25-,27+,28+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.624 g/mol  logS: -5.21191  SlogP: 5.45577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115849  Sterimol/B1: 2.17742  Sterimol/B2: 2.76254  Sterimol/B3: 6.48599
  Sterimol/B4: 9.84506  Sterimol/L: 18.5564 
 
 Surface and Volume Properties
  Accessible surface: 740.106  Positive charged surface: 518.32  Negative charged surface: 221.786  Volume: 454
  Hydrophobic surface: 637.66  Hydrophilic surface: 102.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.