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PUBCHEM-ZINC02015098

 MMsINC code: MMs02851541
Type: Neutral
Formula: C22H29N
SMILES:   N(CCCC1c2c(CCc3c1cccc3)cccc2)(CC)CC
InChI:   InChI=1/C22H29N/c1-3-23(4-2)17-9-14-22-20-12-7-5-10-18(20)15-16-19-11-6-8-13-21(19)22/h5-8,10-13,22H,3-4,9,14-17H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.481 g/mol  logS: -5.17747  SlogP: 5.03904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.281763  Sterimol/B1: 2.26616  Sterimol/B2: 4.59093  Sterimol/B3: 6.1534
  Sterimol/B4: 8.21178  Sterimol/L: 12.5539 
 
 Surface and Volume Properties
  Accessible surface: 584.736  Positive charged surface: 399.609  Negative charged surface: 185.127  Volume: 342.25
  Hydrophobic surface: 538.052  Hydrophilic surface: 46.684
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02851542
PUBCHEM-ZINC02015098