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PUBCHEM-ZINC05824729

 MMsINC code: MMs03402092
Type: Neutral
Formula: C23H32N2
SMILES:   N1(CCN(CC1)C\C=C/c1ccccc1)CC=1CCC(CC=1)C(C)=C
InChI:   InChI=1/C23H32N2/c1-20(2)23-12-10-22(11-13-23)19-25-17-15-24(16-18-25)14-6-9-21-7-4-3-5-8-21/h3-10,23H,1,11-19H2,2H3/b9-6-/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.523 g/mol  logS: -4.5891  SlogP: 4.62  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551954  Sterimol/B1: 3.56168  Sterimol/B2: 3.86039  Sterimol/B3: 4.27776
  Sterimol/B4: 4.86936  Sterimol/L: 20.0003 
 
 Surface and Volume Properties
  Accessible surface: 668.431  Positive charged surface: 478.567  Negative charged surface: 189.864  Volume: 375.875
  Hydrophobic surface: 600.781  Hydrophilic surface: 67.65
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03402093
PUBCHEM-ZINC05824729