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AURORAFEINCHEMIE-ZINC04000056

 MMsINC code: MMs00460402
Type: Neutral
Formula: C19H24N2O
SMILES:   OCC1C\2CC3N(C/C/2=C\C)CCC23C1Nc1c2cccc1
InChI:   InChI=1/C19H24N2O/c1-2-12-10-21-8-7-19-15-5-3-4-6-16(15)20-18(19)14(11-22)13(12)9-17(19)21/h2-6,13-14,17-18,20,22H,7-11H2,1H3/b12-2+/t13-,14-,17-,18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.414 g/mol  logS: -2.32877  SlogP: 2.3811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182475  Sterimol/B1: 3.70138  Sterimol/B2: 4.3488  Sterimol/B3: 5.17629
  Sterimol/B4: 5.37025  Sterimol/L: 14.4706 
 
 Surface and Volume Properties
  Accessible surface: 499.701  Positive charged surface: 365.983  Negative charged surface: 133.718  Volume: 293.75
  Hydrophobic surface: 404.993  Hydrophilic surface: 94.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00460403
AURORAFEINCHEMIE-ZINC04000056