MMsINC Database Search


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MMsINC code: MMs00130183

Type: Neutral
Formula: C₁₉H₂₃N₃O

SMILES:

Oc1ccccc1-c1nc2n(C=CC=C2C)c1NC(CC)(C)C

InChI:

InChI=1/C19H23N3O/c1-5-19(3,4)21-18-16(14-10-6-7-11-15(14)23)20-17-13(2)9-8-12-22(17)18/h6-12,21,23H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=316.597 kcal/mol

Physical Properties
Molecular Weight: 309.413 g/mol	logS: -3.95702	SlogP: 4.7438	Reactive groups: 0

Topological Properties
Globularity: 0.0634451	Sterimol/B1: 3.1411	Sterimol/B2: 3.45023	Sterimol/B3: 3.70669
Sterimol/B4: 9.43944	Sterimol/L: 13.4709

Surface and Volume Properties
Accessible surface: 539.262	Positive charged surface: 339.695	Negative charged surface: 199.567	Volume: 310.625
Hydrophobic surface: 449.044	Hydrophilic surface: 90.218

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.