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PUBCHEM-ZINC01852907

 MMsINC code: MMs02826748
Type: Neutral
Formula: C22H26N2
SMILES:   [nH]1cc(c2c1cccc2)CC1N(CCCC1)CCc1ccccc1
InChI:   InChI=1/C22H26N2/c1-2-8-18(9-3-1)13-15-24-14-7-6-10-20(24)16-19-17-23-22-12-5-4-11-21(19)22/h1-5,8-9,11-12,17,20,23H,6-7,10,13-16H2/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.464 g/mol  logS: -4.19122  SlogP: 4.80754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0880182  Sterimol/B1: 2.4831  Sterimol/B2: 3.6407  Sterimol/B3: 3.75188
  Sterimol/B4: 7.9538  Sterimol/L: 17.2753 
 
 Surface and Volume Properties
  Accessible surface: 602.014  Positive charged surface: 394.129  Negative charged surface: 205.04  Volume: 341.375
  Hydrophobic surface: 554.942  Hydrophilic surface: 47.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs02826749
PUBCHEM-ZINC01852907