MMsINC Database Search


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MMsINC code: MMs01687487

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

O=C(NCCc1c2c([nH]c1)cccc2)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C19H19N3O2/c1-13(23)22-16-8-6-14(7-9-16)19(24)20-11-10-15-12-21-18-5-3-2-4-17(15)18/h2-9,12,21H,10-11H2,1H3,(H,20,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1018 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -3.85973	SlogP: 3.09877	Reactive groups: 0

Topological Properties
Globularity: 0.0466875	Sterimol/B1: 2.26641	Sterimol/B2: 4.04418	Sterimol/B3: 4.77975
Sterimol/B4: 5.16741	Sterimol/L: 19.9438

Surface and Volume Properties
Accessible surface: 605.175	Positive charged surface: 361.665	Negative charged surface: 238.937	Volume: 314.75
Hydrophobic surface: 460.966	Hydrophilic surface: 144.209

Pharmacophoric Properties
Hydrogen bond donors: 3	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.