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PUBCHEM-ZINC03688730

 MMsINC code: MMs03042714
Type: Neutral
Formula: C23H30N2O
SMILES:   O(C)c1cc(ccc1)-c1[nH]c2c(cc(cc2)C(C)(C)C)c1CCCCN
InChI:   InChI=1/C23H30N2O/c1-23(2,3)17-11-12-21-20(15-17)19(10-5-6-13-24)22(25-21)16-8-7-9-18(14-16)26-4/h7-9,11-12,14-15,25H,5-6,10,13,24H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.1679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.506 g/mol  logS: -6.26985  SlogP: 5.42237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0911864  Sterimol/B1: 3.92146  Sterimol/B2: 4.1151  Sterimol/B3: 4.2198
  Sterimol/B4: 8.502  Sterimol/L: 17.1513 
 
 Surface and Volume Properties
  Accessible surface: 673.687  Positive charged surface: 483.839  Negative charged surface: 184.353  Volume: 378.625
  Hydrophobic surface: 522.377  Hydrophilic surface: 151.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03042715
PUBCHEM-ZINC03688730