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PUBCHEM-ZINC04167830

 MMsINC code: MMs03095573
Type: Neutral
Formula: C19H21NO
SMILES:   O(CCN(C)C)C1c2c(C=Cc3c1cccc3)cccc2
InChI:   InChI=1/C19H21NO/c1-20(2)13-14-21-19-17-9-5-3-7-15(17)11-12-16-8-4-6-10-18(16)19/h3-12,19H,13-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.8276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.383 g/mol  logS: -3.76865  SlogP: 3.9335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.283859  Sterimol/B1: 2.93371  Sterimol/B2: 5.42157  Sterimol/B3: 5.43678
  Sterimol/B4: 6.17036  Sterimol/L: 12.4729 
 
 Surface and Volume Properties
  Accessible surface: 543.002  Positive charged surface: 395.942  Negative charged surface: 147.059  Volume: 299.625
  Hydrophobic surface: 541.703  Hydrophilic surface: 1.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03095574
PUBCHEM-ZINC04167830