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PUBCHEM-ZINC04019421

 MMsINC code: MMs03087490
Type: Neutral
Formula: C19H24N2O2
SMILES:   O1CCC2(O)c3c(NC12C1N2CC(C(C1)CC2)C=C)cccc3
InChI:   InChI=1/C19H24N2O2/c1-2-13-12-21-9-7-14(13)11-17(21)19-18(22,8-10-23-19)15-5-3-4-6-16(15)20-19/h2-6,13-14,17,20,22H,1,7-12H2/t13-,14-,17-,18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.413 g/mol  logS: -2.89201  SlogP: 2.6242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158239  Sterimol/B1: 2.5325  Sterimol/B2: 3.45764  Sterimol/B3: 4.08206
  Sterimol/B4: 6.69984  Sterimol/L: 14.8191 
 
 Surface and Volume Properties
  Accessible surface: 519.373  Positive charged surface: 380.605  Negative charged surface: 138.768  Volume: 306.625
  Hydrophobic surface: 431.319  Hydrophilic surface: 88.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03087491
PUBCHEM-ZINC04019421