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PUBCHEM-ZINC03741023

 MMsINC code: MMs03066672
Type: Neutral
Formula: C22H28N2O
SMILES:   O(CC)c1ccccc1-c1[nH]c2c(cccc2CC)c1CCCCN
InChI:   InChI=1/C22H28N2O/c1-3-16-10-9-13-17-18(11-7-8-15-23)22(24-21(16)17)19-12-5-6-14-20(19)25-4-2/h5-6,9-10,12-14,24H,3-4,7-8,11,15,23H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.1819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.479 g/mol  logS: -5.25317  SlogP: 5.07734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.324401  Sterimol/B1: 4.03555  Sterimol/B2: 5.93143  Sterimol/B3: 6.13235
  Sterimol/B4: 6.83104  Sterimol/L: 14.0951 
 
 Surface and Volume Properties
  Accessible surface: 656.976  Positive charged surface: 459.05  Negative charged surface: 193.247  Volume: 363.375
  Hydrophobic surface: 530.4  Hydrophilic surface: 126.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03066673
PUBCHEM-ZINC03741023