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NCID-ZINC01718691

 MMsINC code: MMs02344000
Type: Neutral
Formula: C32H52N2O2
SMILES:   Oc1c(cc(cc1CNCCNCc1cc(cc(C(C)(C)C)c1O)C(C)(C)C)C(C)(C)C)C(C)
(C)C
InChI:   InChI=1/C32H52N2O2/c1-29(2,3)23-15-21(27(35)25(17-23)31(7,8)9)19-33-13-14-34-20-22-16-24(30(4,5)6)18-26(28(22)36)32(10,11)12/h15-18,33-36H,13-14,19-20H2,1-12H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.78 g/mol  logS: -9.38774  SlogP: 7.7  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375098  Sterimol/B1: 2.4157  Sterimol/B2: 3.18759  Sterimol/B3: 4.8129
  Sterimol/B4: 9.50957  Sterimol/L: 20.7222 
 
 Surface and Volume Properties
  Accessible surface: 911.538  Positive charged surface: 663.164  Negative charged surface: 248.374  Volume: 551.125
  Hydrophobic surface: 624.167  Hydrophilic surface: 287.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules


MMs02344001
NCID-ZINC01718691