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PUBCHEM-ZINC03631846

 MMsINC code: MMs03027863
Type: Neutral
Formula: C20H24N2O2
SMILES:   OC1c2c(cccc2)C(O)C1(N1CCN(CC1)c1ccccc1)C
InChI:   InChI=1/C20H24N2O2/c1-20(18(23)16-9-5-6-10-17(16)19(20)24)22-13-11-21(12-14-22)15-7-3-2-4-8-15/h2-10,18-19,23-24H,11-14H2,1H3/t18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=198.583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.424 g/mol  logS: -3.17145  SlogP: 2.5389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12355  Sterimol/B1: 1.969  Sterimol/B2: 4.15723  Sterimol/B3: 4.41286
  Sterimol/B4: 8.13155  Sterimol/L: 14.7332 
 
 Surface and Volume Properties
  Accessible surface: 555.372  Positive charged surface: 367.533  Negative charged surface: 187.839  Volume: 322.125
  Hydrophobic surface: 455.569  Hydrophilic surface: 99.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03027864
PUBCHEM-ZINC03631846