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NCID-ZINC01594884

 MMsINC code: MMs02249237
Type: Neutral
Formula: C21H23NO
SMILES:   OC(CN1CCCCC1)c1cc2c(c3c(cc2)cccc3)cc1
InChI:   InChI=1/C21H23NO/c23-21(15-22-12-4-1-5-13-22)18-10-11-20-17(14-18)9-8-16-6-2-3-7-19(16)20/h2-3,6-11,14,21,23H,1,4-5,12-13,15H2/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.1324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.421 g/mol  logS: -5.5637  SlogP: 4.6078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356284  Sterimol/B1: 2.94267  Sterimol/B2: 3.68741  Sterimol/B3: 4.28489
  Sterimol/B4: 4.80333  Sterimol/L: 18.3866 
 
 Surface and Volume Properties
  Accessible surface: 575.405  Positive charged surface: 359.668  Negative charged surface: 192.241  Volume: 320
  Hydrophobic surface: 537.143  Hydrophilic surface: 38.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02249238
NCID-ZINC01594884