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PUBCHEM-ZINC01849604

 MMsINC code: MMs02825287
Type: Neutral
Formula: C20H21NO
SMILES:   O1C2C1c1c(cccc1)C(c1c2cccc1)=CCCN(C)C
InChI:   InChI=1/C20H21NO/c1-21(2)13-7-12-14-15-8-3-5-10-17(15)19-20(22-19)18-11-6-4-9-16(14)18/h3-6,8-12,19-20H,7,13H2,1-2H3/b14-12-/t19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.394 g/mol  logS: -3.809  SlogP: 4.20429  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.170721  Sterimol/B1: 3.11164  Sterimol/B2: 4.43576  Sterimol/B3: 4.77602
  Sterimol/B4: 7.25928  Sterimol/L: 13.7196 
 
 Surface and Volume Properties
  Accessible surface: 539.657  Positive charged surface: 377.45  Negative charged surface: 162.207  Volume: 303.875
  Hydrophobic surface: 510.425  Hydrophilic surface: 29.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02825288
PUBCHEM-ZINC01849604