MMsINC Database Search


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MMsINC code: MMs00090645

Type: Neutral
Formula: C₁₉H₂₂N₂O₃

SMILES:

O(C)c1cc(ccc1OC)C(O)c1nc2c(n1CCC)cccc2

InChI:

InChI=1/C19H22N2O3/c1-4-11-21-15-8-6-5-7-14(15)20-19(21)18(22)13-9-10-16(23-2)17(12-13)24-3/h5-10,12,18,22H,4,11H2,1-3H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9345 kcal/mol

Physical Properties
Molecular Weight: 326.396 g/mol	logS: -3.69907	SlogP: 3.9071	Reactive groups: 0

Topological Properties
Globularity: 0.143665	Sterimol/B1: 2.00132	Sterimol/B2: 4.17736	Sterimol/B3: 4.33036
Sterimol/B4: 9.5066	Sterimol/L: 14.8275

Surface and Volume Properties
Accessible surface: 587.883	Positive charged surface: 410.285	Negative charged surface: 177.598	Volume: 326.875
Hydrophobic surface: 493.536	Hydrophilic surface: 94.347

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.