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PUBCHEM-ZINC04560907

 MMsINC code: MMs03134210
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)=84.4445 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: 0.0330308  Sterimol/B1: 2.67077  Sterimol/B2: 3.28344  Sterimol/B3: 4.05259
  Sterimol/B4: 5.50415  Sterimol/L: 21.4509 
 
 Surface and Volume Properties
  Accessible surface: 640.505  Positive charged surface: 449.204  Negative charged surface: 185.886  Volume: 360.125
  Hydrophobic surface: 563.607  Hydrophilic surface: 76.898
 
 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.