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PUBCHEM-ZINC05161598

 MMsINC code: MMs03217044
Type: Neutral
Formula: C22H28N2O
SMILES:   OC1Cc2c(CC1N1CCC(CC1)c1ccccc1)c(NC)ccc2
InChI:   InChI=1/C22H28N2O/c1-23-20-9-5-8-18-14-22(25)21(15-19(18)20)24-12-10-17(11-13-24)16-6-3-2-4-7-16/h2-9,17,21-23,25H,10-15H2,1H3/t21-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.5046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.479 g/mol  logS: -3.3519  SlogP: 3.43594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473512  Sterimol/B1: 2.38634  Sterimol/B2: 3.46385  Sterimol/B3: 3.98636
  Sterimol/B4: 9.02428  Sterimol/L: 18.2579 
 
 Surface and Volume Properties
  Accessible surface: 607.715  Positive charged surface: 442.543  Negative charged surface: 165.173  Volume: 350.375
  Hydrophobic surface: 553.503  Hydrophilic surface: 54.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03217045
PUBCHEM-ZINC05161598