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CHEMBRIDGE-ZINC01227270

 MMsINC code: MMs00691100
Type: Neutral
Formula: C26H38N2O2
SMILES:   O(C)c1ccccc1N1CCN(CC1)Cc1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C
InChI:   InChI=1/C26H38N2O2/c1-25(2,3)20-16-19(17-21(24(20)29)26(4,5)6)18-27-12-14-28(15-13-27)22-10-8-9-11-23(22)30-7/h8-11,16-17,29H,12-15,18H2,1-7H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=217.012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.602 g/mol  logS: -6.22761  SlogP: 5.5844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108596  Sterimol/B1: 2.49015  Sterimol/B2: 4.1734  Sterimol/B3: 4.53766
  Sterimol/B4: 9.50552  Sterimol/L: 17.2235 
 
 Surface and Volume Properties
  Accessible surface: 735.361  Positive charged surface: 548.042  Negative charged surface: 187.319  Volume: 436.25
  Hydrophobic surface: 597.211  Hydrophilic surface: 138.15
 
 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


MMs00691101
CHEMBRIDGE-ZINC01227270