MMsINC Database Search


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MMsINC code: MMs00097753

Type: Neutral
Formula: C₁₉H₂₂N₂O₃

SMILES:

O(CC(O)Cn1c2c(nc1CC)cccc2)c1ccc(OC)cc1

InChI:

InChI=1/C19H22N2O3/c1-3-19-20-17-6-4-5-7-18(17)21(19)12-14(22)13-24-16-10-8-15(23-2)9-11-16/h4-11,14,22H,3,12-13H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2477 kcal/mol

Physical Properties
Molecular Weight: 326.396 g/mol	logS: -3.58521	SlogP: 3.31357	Reactive groups: 0

Topological Properties
Globularity: 0.0625463	Sterimol/B1: 2.40518	Sterimol/B2: 2.67265	Sterimol/B3: 5.04608
Sterimol/B4: 8.86453	Sterimol/L: 18.6686

Surface and Volume Properties
Accessible surface: 611.016	Positive charged surface: 406.387	Negative charged surface: 204.63	Volume: 325.875
Hydrophobic surface: 515.02	Hydrophilic surface: 95.996

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.