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FDA-ZINC00001148

 MMsINC code: MMs01724855
Type: Neutral
Formula: C19H21NO
SMILES:   O1Cc2c(cccc2)\C(\c2c1cccc2)=C\CCN(C)C
InChI:   InChI=1/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.383 g/mol  logS: -3.59434  SlogP: 4.04609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108485  Sterimol/B1: 2.77667  Sterimol/B2: 4.47808  Sterimol/B3: 4.61005
  Sterimol/B4: 7.25816  Sterimol/L: 14.2881 
 
 Surface and Volume Properties
  Accessible surface: 536.995  Positive charged surface: 384.135  Negative charged surface: 152.86  Volume: 296.375
  Hydrophobic surface: 507.796  Hydrophilic surface: 29.199
 
 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


MMs01724856
FDA-ZINC00001148