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CHEMBRIDGE-ZINC01226501

 MMsINC code: MMs00690772
Type: Neutral
Formula: C22H28N2
SMILES:   N1(CCN(CC1)C\C=C\c1ccccc1)CCCc1ccccc1
InChI:   InChI=1/C22H28N2/c1-3-9-21(10-4-1)13-7-15-23-17-19-24(20-18-23)16-8-14-22-11-5-2-6-12-22/h1-7,9-13H,8,14-20H2/b13-7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.48 g/mol  logS: -3.84002  SlogP: 3.95017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361108  Sterimol/B1: 2.77895  Sterimol/B2: 2.95117  Sterimol/B3: 4.35171
  Sterimol/B4: 7.5951  Sterimol/L: 19.9664 
 
 Surface and Volume Properties
  Accessible surface: 655.836  Positive charged surface: 446.098  Negative charged surface: 209.737  Volume: 354.75
  Hydrophobic surface: 636.438  Hydrophilic surface: 19.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00690773
CHEMBRIDGE-ZINC01226501