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PUBCHEM-ZINC05647972

 MMsINC code: MMs03334711
Type: Neutral
Formula: C23H33NO2
SMILES:   O(C(=O)C(C(C)C)(CCCN(C)C)c1c2c(ccc1)cccc2)CCC
InChI:   InChI=1/C23H33NO2/c1-6-17-26-22(25)23(18(2)3,15-10-16-24(4)5)21-14-9-12-19-11-7-8-13-20(19)21/h7-9,11-14,18H,6,10,15-17H2,1-5H3/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.522 g/mol  logS: -5.64314  SlogP: 5.0286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205885  Sterimol/B1: 3.6591  Sterimol/B2: 4.65854  Sterimol/B3: 6.24543
  Sterimol/B4: 7.50064  Sterimol/L: 17.0024 
 
 Surface and Volume Properties
  Accessible surface: 640.375  Positive charged surface: 467.495  Negative charged surface: 167.519  Volume: 383.125
  Hydrophobic surface: 566.873  Hydrophilic surface: 73.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03334712
PUBCHEM-ZINC05647972