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PUBCHEM-ZINC05639751

 MMsINC code: MMs03331935
Type: Neutral
Formula: C20H19NO2
SMILES:   O(C)c1cc2CCN(C3Cc4c(-c(c23)c1O)cccc4)CC#C
InChI:   InChI=1/C20H19NO2/c1-3-9-21-10-8-14-12-17(23-2)20(22)19-15-7-5-4-6-13(15)11-16(21)18(14)19/h1,4-7,12,16,22H,8-11H2,2H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.377 g/mol  logS: -4.65753  SlogP: 3.25175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606948  Sterimol/B1: 1.969  Sterimol/B2: 2.86377  Sterimol/B3: 3.56107
  Sterimol/B4: 10.8971  Sterimol/L: 13.9231 
 
 Surface and Volume Properties
  Accessible surface: 540.079  Positive charged surface: 345.452  Negative charged surface: 186.442  Volume: 306.375
  Hydrophobic surface: 474.027  Hydrophilic surface: 66.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03331936
PUBCHEM-ZINC05639751