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PUBCHEM-ZINC05081373

 MMsINC code: MMs03198015
Type: Neutral
Formula: C23H30N2
SMILES:   N1(CCN(CC1)C\C=C/c1ccccc1)C(CCc1ccccc1)C
InChI:   InChI=1/C23H30N2/c1-21(14-15-23-11-6-3-7-12-23)25-19-17-24(18-20-25)16-8-13-22-9-4-2-5-10-22/h2-13,21H,14-20H2,1H3/b13-8-/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.507 g/mol  logS: -4.16723  SlogP: 4.33867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0945126  Sterimol/B1: 2.12916  Sterimol/B2: 4.02222  Sterimol/B3: 4.16692
  Sterimol/B4: 9.12881  Sterimol/L: 16.6557 
 
 Surface and Volume Properties
  Accessible surface: 643.741  Positive charged surface: 434.053  Negative charged surface: 209.687  Volume: 369.75
  Hydrophobic surface: 613.325  Hydrophilic surface: 30.416
 
 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


MMs03198016
PUBCHEM-ZINC05081373