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PUBCHEM-ZINC05162733

 MMsINC code: MMs03218257
Type: Neutral
Formula: C19H22N2O2
SMILES:   O1CC=C2C3C(C4Nc5c(C46C(N(C2)CC6)C3)cccc5)C1O
InChI:   InChI=1/C19H22N2O2/c22-18-16-12-9-15-19(6-7-21(15)10-11(12)5-8-23-18)13-3-1-2-4-14(13)20-17(16)19/h1-5,12,15-18,20,22H,6-10H2/t12-,15-,16+,17-,18+,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.34 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.397 g/mol  logS: -2.18017  SlogP: 1.7175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.2061  Sterimol/B1: 3.44972  Sterimol/B2: 4.16463  Sterimol/B3: 4.65589
  Sterimol/B4: 4.88668  Sterimol/L: 13.2162 
 
 Surface and Volume Properties
  Accessible surface: 484.655  Positive charged surface: 368.119  Negative charged surface: 116.536  Volume: 292.875
  Hydrophobic surface: 383.02  Hydrophilic surface: 101.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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


MMs03218258
PUBCHEM-ZINC05162733