MMsINC Database Search


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MMsINC code: MMs01686710

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

O(CC(=O)N(Cc1ccccc1)C)c1ccc(-n2ccnc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2453 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -3.59183	SlogP: 3.1761	Reactive groups: 0

Topological Properties
Globularity: 0.0554034	Sterimol/B1: 2.16255	Sterimol/B2: 3.25933	Sterimol/B3: 4.67332
Sterimol/B4: 6.74846	Sterimol/L: 18.2891

Surface and Volume Properties
Accessible surface: 593.001	Positive charged surface: 381.006	Negative charged surface: 211.995	Volume: 322
Hydrophobic surface: 510.264	Hydrophilic surface: 82.737

Pharmacophoric Properties
Hydrogen bond donors: 0	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.