MMsINC Database Search


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MMsINC code: MMs00907399

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

O(CCCNC(=O)c1cc(nc2c1cccc2)-c1cccnc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.669 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -3.601	SlogP: 3.0631	Reactive groups: 0

Topological Properties
Globularity: 0.00895148	Sterimol/B1: 2.39905	Sterimol/B2: 2.56403	Sterimol/B3: 6.25955
Sterimol/B4: 7.81501	Sterimol/L: 16.7501

Surface and Volume Properties
Accessible surface: 595.117	Positive charged surface: 420.216	Negative charged surface: 165.803	Volume: 318.125
Hydrophobic surface: 517.702	Hydrophilic surface: 77.415

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.