MMsINC Database Search


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MMsINC code: MMs00494470

Type: Neutral
Formula: C₁₉H₂₂N₂O₃

SMILES:

O(C)c1cc(ccc1OC)C(O)c1nc2c(n1C(C)C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0106 kcal/mol

Physical Properties
Molecular Weight: 326.396 g/mol	logS: -3.82451	SlogP: 3.9071	Reactive groups: 0

Topological Properties
Globularity: 0.149864	Sterimol/B1: 2.52093	Sterimol/B2: 3.21841	Sterimol/B3: 5.94556
Sterimol/B4: 7.70524	Sterimol/L: 14.9068

Surface and Volume Properties
Accessible surface: 571.69	Positive charged surface: 387.815	Negative charged surface: 183.875	Volume: 326
Hydrophobic surface: 461.68	Hydrophilic surface: 110.01

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.