MMsINC Database Search


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MMsINC code: MMs03932636

Type: Neutral
Formula: C₁₉H₁₉N₃O

SMILES:

Oc1n(nc(C)c1/C(=N/c1ccc(cc1)C)/C)-c1ccccc1

InChI:

InChI=1/C19H19N3O/c1-13-9-11-16(12-10-13)20-14(2)18-15(3)21-22(19(18)23)17-7-5-4-6-8-17/h4-12,23H,1-3H3/b20-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.923 kcal/mol

Physical Properties
Molecular Weight: 305.381 g/mol	logS: -4.50631	SlogP: 4.33544	Reactive groups: 0

Topological Properties
Globularity: 0.0522964	Sterimol/B1: 2.95866	Sterimol/B2: 3.50313	Sterimol/B3: 4.4028
Sterimol/B4: 6.35937	Sterimol/L: 18.2146

Surface and Volume Properties
Accessible surface: 586.022	Positive charged surface: 331.097	Negative charged surface: 254.925	Volume: 311.25
Hydrophobic surface: 530.415	Hydrophilic surface: 55.607

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.