MMsINC Database Search


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MMsINC code: MMs02802443

Type: Neutral
Formula: C₁₈H₂₁N₃O₃

SMILES:

O(C)c1c(OC)cc(cc1OC)CNc1n2c(nc1C)C=CC=C2

InChI:

InChI=1/C18H21N3O3/c1-12-18(21-8-6-5-7-16(21)20-12)19-11-13-9-14(22-2)17(24-4)15(10-13)23-3/h5-10,19H,11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=178.583 kcal/mol

Physical Properties
Molecular Weight: 327.384 g/mol	logS: -2.95587	SlogP: 3.59332	Reactive groups: 0

Topological Properties
Globularity: 0.191743	Sterimol/B1: 2.03685	Sterimol/B2: 5.83059	Sterimol/B3: 6.02321
Sterimol/B4: 8.47005	Sterimol/L: 16.5298

Surface and Volume Properties
Accessible surface: 606.299	Positive charged surface: 445.686	Negative charged surface: 160.613	Volume: 321.25
Hydrophobic surface: 555.451	Hydrophilic surface: 50.848

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

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.