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PUBCHEM-ZINC03790172

 MMsINC code: MMs03076248
Type: Neutral
Formula: C18H20N2O2
SMILES:   Oc1c2c3CC(N)C4C5C(CC(=O)n(c35)c2ccc1)CCC4
InChI:   InChI=1/C18H20N2O2/c19-12-8-11-17-13(5-2-6-14(17)21)20-15(22)7-9-3-1-4-10(12)16(9)18(11)20/h2,5-6,9-10,12,16,21H,1,3-4,7-8,19H2/t9-,10+,12-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.1081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.37 g/mol  logS: -3.09636  SlogP: 2.77407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.244963  Sterimol/B1: 4.1404  Sterimol/B2: 4.17284  Sterimol/B3: 4.24245
  Sterimol/B4: 5.87076  Sterimol/L: 11.9425 
 
 Surface and Volume Properties
  Accessible surface: 478.172  Positive charged surface: 327.427  Negative charged surface: 146.054  Volume: 279.375
  Hydrophobic surface: 352.398  Hydrophilic surface: 125.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03076249
PUBCHEM-ZINC03790172