MMsINC Database Search


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MMsINC code: MMs00105654

Type: Neutral
Formula: C₁₇H₁₉N₃O

SMILES:

O(C)c1ccc(cc1)CNc1cc2nc(n(c2cc1)C)C

InChI:

InChI=1/C17H19N3O/c1-12-19-16-10-14(6-9-17(16)20(12)2)18-11-13-4-7-15(21-3)8-5-13/h4-10,18H,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9112 kcal/mol

Physical Properties
Molecular Weight: 281.359 g/mol	logS: -3.30562	SlogP: 4.12802	Reactive groups: 0

Topological Properties
Globularity: 0.03706	Sterimol/B1: 2.34902	Sterimol/B2: 3.48218	Sterimol/B3: 3.93209
Sterimol/B4: 5.7	Sterimol/L: 18.776

Surface and Volume Properties
Accessible surface: 557.789	Positive charged surface: 387.371	Negative charged surface: 170.418	Volume: 286.125
Hydrophobic surface: 502.886	Hydrophilic surface: 54.903

Pharmacophoric Properties
Hydrogen bond donors: 1	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.