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PUBCHEM-ZINC01841428

 MMsINC code: MMs02821751
Type: Neutral
Formula: C20H26N2
SMILES:   N(CCN1c2c(CCc3c1cccc3)cccc2)(CC)CC
InChI:   InChI=1/C20H26N2/c1-3-21(4-2)15-16-22-19-11-7-5-9-17(19)13-14-18-10-6-8-12-20(18)22/h5-12H,3-4,13-16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.442 g/mol  logS: -3.90736  SlogP: 4.26504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147406  Sterimol/B1: 2.76012  Sterimol/B2: 4.18237  Sterimol/B3: 4.70166
  Sterimol/B4: 7.95882  Sterimol/L: 12.7996 
 
 Surface and Volume Properties
  Accessible surface: 562.242  Positive charged surface: 372.882  Negative charged surface: 189.36  Volume: 320.375
  Hydrophobic surface: 513.853  Hydrophilic surface: 48.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs02821752
PUBCHEM-ZINC01841428