MMsINC Database Search


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MMsINC code: MMs00131447

Type: Neutral
Formula: C₁₉H₂₃N₃O

SMILES:

O(C)c1ccc(cc1)-c1nc2n(C=CC(=C2)C)c1NC(C)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=311.623 kcal/mol

Physical Properties
Molecular Weight: 309.413 g/mol	logS: -4.48103	SlogP: 4.6567	Reactive groups: 0

Topological Properties
Globularity: 0.0521202	Sterimol/B1: 2.49716	Sterimol/B2: 3.06215	Sterimol/B3: 4.07849
Sterimol/B4: 8.44376	Sterimol/L: 16.9277

Surface and Volume Properties
Accessible surface: 557.912	Positive charged surface: 366.689	Negative charged surface: 191.224	Volume: 311.5
Hydrophobic surface: 484.503	Hydrophilic surface: 73.409

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.