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NCID-ZINC01569695

 MMsINC code: MMs02230279
Type: Neutral
Formula: C19H23NO
SMILES:   OC1c2c(CCC1N1CCCCC1)ccc1c2cccc1
InChI:   InChI=1/C19H23NO/c21-19-17(20-12-4-1-5-13-20)11-10-15-9-8-14-6-2-3-7-16(14)18(15)19/h2-3,6-9,17,19,21H,1,4-5,10-13H2/t17-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.9226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.399 g/mol  logS: -4.07146  SlogP: 3.76937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746694  Sterimol/B1: 3.22722  Sterimol/B2: 3.60012  Sterimol/B3: 3.66933
  Sterimol/B4: 6.74041  Sterimol/L: 14.9064 
 
 Surface and Volume Properties
  Accessible surface: 515.784  Positive charged surface: 352.627  Negative charged surface: 152.722  Volume: 290.125
  Hydrophobic surface: 484.032  Hydrophilic surface: 31.752
 
 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


MMs02230280
NCID-ZINC01569695