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PUBCHEM-ZINC05846869

 MMsINC code: MMs03414189
Type: Neutral
Formula: C19H24N2O2
SMILES:   OC1N2C3C4C(CC2C2Nc5c(C2(C3)C4O)cccc5)C1CC
InChI:   InChI=1/C19H24N2O2/c1-2-9-10-7-13-16-19(11-5-3-4-6-12(11)20-16)8-14(15(10)17(19)22)21(13)18(9)23/h3-6,9-10,13-18,20,22-23H,2,7-8H2,1H3/t9-,10-,13-,14-,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)=136.319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.413 g/mol  logS: -2.55819  SlogP: 1.5302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125474  Sterimol/B1: 2.57883  Sterimol/B2: 4.13301  Sterimol/B3: 4.87949
  Sterimol/B4: 5.07098  Sterimol/L: 15.1193 
 
 Surface and Volume Properties
  Accessible surface: 500.629  Positive charged surface: 363.301  Negative charged surface: 137.328  Volume: 297.5
  Hydrophobic surface: 375.456  Hydrophilic surface: 125.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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: no related molecules available.