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PUBCHEM-ZINC05158327

 MMsINC code: MMs03214596
Type: Neutral
Formula: C16H20N2O
SMILES:   OC(C(C)=C)C1c2c3c(CC1NC)c[nH]c3ccc2
InChI:   InChI=1/C16H20N2O/c1-9(2)16(19)15-11-5-4-6-12-14(11)10(8-18-12)7-13(15)17-3/h4-6,8,13,15-19H,1,7H2,2-3H3/t13-,15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.349 g/mol  logS: -1.84582  SlogP: 2.33257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159025  Sterimol/B1: 2.1208  Sterimol/B2: 4.75822  Sterimol/B3: 4.98174
  Sterimol/B4: 6.9376  Sterimol/L: 11.3148 
 
 Surface and Volume Properties
  Accessible surface: 467.792  Positive charged surface: 321.675  Negative charged surface: 142.067  Volume: 263.375
  Hydrophobic surface: 349.097  Hydrophilic surface: 118.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03214597
PUBCHEM-ZINC05158327