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CHEMBRIDGE-ZINC02633059

 MMsINC code: MMs00712803
Type: Neutral
Formula: C27H40N2O2
SMILES:   O(CC)c1ccccc1N1CCN(CC1)Cc1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C
InChI:   InChI=1/C27H40N2O2/c1-8-31-24-12-10-9-11-23(24)29-15-13-28(14-16-29)19-20-17-21(26(2,3)4)25(30)22(18-20)27(5,6)7/h9-12,17-18,30H,8,13-16,19H2,1-7H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=214.635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.629 g/mol  logS: -6.55482  SlogP: 5.9745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104934  Sterimol/B1: 3.07763  Sterimol/B2: 3.63686  Sterimol/B3: 5.67359
  Sterimol/B4: 8.1524  Sterimol/L: 17.6572 
 
 Surface and Volume Properties
  Accessible surface: 762.664  Positive charged surface: 558.528  Negative charged surface: 204.136  Volume: 456.375
  Hydrophobic surface: 608.772  Hydrophilic surface: 153.892
 
 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


MMs00712804
CHEMBRIDGE-ZINC02633059