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PUBCHEM-ZINC05942836

 MMsINC code: MMs03454775
Type: Neutral
Formula: C22H26N2O
SMILES:   O(CCCNC1CCCc2c1[nH]c1c2cc(cc1)C)c1ccccc1
InChI:   InChI=1/C22H26N2O/c1-16-11-12-20-19(15-16)18-9-5-10-21(22(18)24-20)23-13-6-14-25-17-7-3-2-4-8-17/h2-4,7-8,11-12,15,21,23-24H,5-6,9-10,13-14H2,1H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.463 g/mol  logS: -4.67602  SlogP: 5.00789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215617  Sterimol/B1: 2.97205  Sterimol/B2: 3.37138  Sterimol/B3: 3.66877
  Sterimol/B4: 6.78959  Sterimol/L: 21.3591 
 
 Surface and Volume Properties
  Accessible surface: 656.482  Positive charged surface: 436.152  Negative charged surface: 214.701  Volume: 351.25
  Hydrophobic surface: 618.492  Hydrophilic surface: 37.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03454776
PUBCHEM-ZINC05942836