MMsINC Database Search


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MMsINC code: MMs01602261

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

O(C)c1ccc(cc1)CC(=O)Nc1n(ncc1)Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.283 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -3.87593	SlogP: 3.38757	Reactive groups: 0

Topological Properties
Globularity: 0.0560394	Sterimol/B1: 3.17106	Sterimol/B2: 3.88658	Sterimol/B3: 5.03224
Sterimol/B4: 5.28116	Sterimol/L: 18.6502

Surface and Volume Properties
Accessible surface: 603.719	Positive charged surface: 398.386	Negative charged surface: 205.334	Volume: 319.625
Hydrophobic surface: 545.297	Hydrophilic surface: 58.422

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.