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IFLAB-ZINC01811361

 MMsINC code: MMs01987329
Type: Neutral
Formula: C28H42N2O
SMILES:   Oc1c(cc(cc1C(C)(C)C)C(N1CCCCC1)c1ccc(N(C)C)cc1)C(C)(C)C
InChI:   InChI=1/C28H42N2O/c1-27(2,3)23-18-21(19-24(26(23)31)28(4,5)6)25(30-16-10-9-11-17-30)20-12-14-22(15-13-20)29(7)8/h12-15,18-19,25,31H,9-11,16-17H2,1-8H3/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.657 g/mol  logS: -6.7561  SlogP: 6.724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.37846  Sterimol/B1: 2.1286  Sterimol/B2: 4.02644  Sterimol/B3: 9.16101
  Sterimol/B4: 9.1738  Sterimol/L: 15.2935 
 
 Surface and Volume Properties
  Accessible surface: 729.918  Positive charged surface: 564.828  Negative charged surface: 165.09  Volume: 463.625
  Hydrophobic surface: 619.258  Hydrophilic surface: 110.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01987330
IFLAB-ZINC01811361