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PUBCHEM-ZINC06762129

 MMsINC code: MMs03855461
Type: Neutral
Formula: C18H21NO
SMILES:   O(C)c1ccc2c(cccc2)c1CN(CC=C)CC=C
InChI:   InChI=1/C18H21NO/c1-4-12-19(13-5-2)14-17-16-9-7-6-8-15(16)10-11-18(17)20-3/h4-11H,1-2,12-14H2,3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.7128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.372 g/mol  logS: -4.17705  SlogP: 4.2888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200024  Sterimol/B1: 2.04728  Sterimol/B2: 2.54314  Sterimol/B3: 5.53487
  Sterimol/B4: 9.63052  Sterimol/L: 12.2607 
 
 Surface and Volume Properties
  Accessible surface: 524.175  Positive charged surface: 333.657  Negative charged surface: 180.543  Volume: 291
  Hydrophobic surface: 429.998  Hydrophilic surface: 94.177
 
 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


MMs03855462
PUBCHEM-ZINC06762129