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PUBCHEM-ZINC06067150

 MMsINC code: MMs03520077
Type: Neutral
Formula: C19H23NO
SMILES:   O1C(c2c(cccc2)C1C)(CCCNC)c1ccccc1
InChI:   InChI=1/C19H23NO/c1-15-17-11-6-7-12-18(17)19(21-15,13-8-14-20-2)16-9-4-3-5-10-16/h3-7,9-12,15,20H,8,13-14H2,1-2H3/t15-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.8159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.399 g/mol  logS: -3.88907  SlogP: 4.428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.233607  Sterimol/B1: 2.3805  Sterimol/B2: 4.96202  Sterimol/B3: 5.54483
  Sterimol/B4: 6.68272  Sterimol/L: 14.6313 
 
 Surface and Volume Properties
  Accessible surface: 537.169  Positive charged surface: 382.739  Negative charged surface: 154.43  Volume: 301.5
  Hydrophobic surface: 485.197  Hydrophilic surface: 51.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03520078
PUBCHEM-ZINC06067150