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PUBCHEM-ZINC04560915

 MMsINC code: MMs03134213
Type: Neutral
Formula: C23H31N
SMILES:   n1cc(ccc1-c1ccc(cc1)C1CC(C)C(CC1)CCC)CC
InChI:   InChI=1/C23H31N/c1-4-6-19-8-13-22(15-17(19)3)20-9-11-21(12-10-20)23-14-7-18(5-2)16-24-23/h7,9-12,14,16-17,19,22H,4-6,8,13,15H2,1-3H3/t17-,19-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.0875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.508 g/mol  logS: -8.20647  SlogP: 6.63087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405958  Sterimol/B1: 2.1281  Sterimol/B2: 3.67051  Sterimol/B3: 3.7225
  Sterimol/B4: 8.333  Sterimol/L: 18.8572 
 
 Surface and Volume Properties
  Accessible surface: 632.276  Positive charged surface: 434.971  Negative charged surface: 192.316  Volume: 359.625
  Hydrophobic surface: 554.942  Hydrophilic surface: 77.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.