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PUBCHEM-ZINC03741693

 MMsINC code: MMs03067064
Type: Neutral
Formula: C22H28N2O
SMILES:   O(CC)c1ccc(cc1)-c1[nH]c2c(cc(cc2C)C)c1CCCCN
InChI:   InChI=1/C22H28N2O/c1-4-25-18-10-8-17(9-11-18)22-19(7-5-6-12-23)20-14-15(2)13-16(3)21(20)24-22/h8-11,13-14,24H,4-7,12,23H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.4903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.479 g/mol  logS: -5.21187  SlogP: 5.13181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638373  Sterimol/B1: 3.18925  Sterimol/B2: 4.10614  Sterimol/B3: 4.72112
  Sterimol/B4: 9.16068  Sterimol/L: 18.0389 
 
 Surface and Volume Properties
  Accessible surface: 671.725  Positive charged surface: 469.07  Negative charged surface: 197.977  Volume: 361.75
  Hydrophobic surface: 557.618  Hydrophilic surface: 114.107
 
 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


MMs03067065
PUBCHEM-ZINC03741693