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CHEMDIV-ZINC01811359

 MMsINC code: MMs00868719
Type: Neutral
Formula: C27H40N2O2
SMILES:   O1CCN(CC1)C(c1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C)c1ccc(N(C)C)cc1
InChI:   InChI=1/C27H40N2O2/c1-26(2,3)22-17-20(18-23(25(22)30)27(4,5)6)24(29-13-15-31-16-14-29)19-9-11-21(12-10-19)28(7)8/h9-12,17-18,24,30H,13-16H2,1-8H3/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=183.01 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.629 g/mol  logS: -6.29343  SlogP: 5.5703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.371694  Sterimol/B1: 2.0317  Sterimol/B2: 3.23501  Sterimol/B3: 8.87234
  Sterimol/B4: 8.97524  Sterimol/L: 15.3327 
 
 Surface and Volume Properties
  Accessible surface: 718.718  Positive charged surface: 559.437  Negative charged surface: 159.28  Volume: 457.75
  Hydrophobic surface: 594.234  Hydrophilic surface: 124.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00868720
CHEMDIV-ZINC01811359