MMsINC Database Search


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MMsINC code: MMs00352968

Type: Neutral
Formula: C₂₁H₁₉N₃O₂

SMILES:

O(\N=C(/N)\c1ccncc1)C(=O)CC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H19N3O2/c22-21(18-11-13-23-14-12-18)24-26-20(25)15-19(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-14,19H,15H2,(H2,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.309 kcal/mol

Physical Properties
Molecular Weight: 345.402 g/mol	logS: -4.25594	SlogP: 3.4673	Reactive groups: 0

Topological Properties
Globularity: 0.0883997	Sterimol/B1: 2.45367	Sterimol/B2: 3.32559	Sterimol/B3: 5.27237
Sterimol/B4: 7.89838	Sterimol/L: 18.1091

Surface and Volume Properties
Accessible surface: 632.094	Positive charged surface: 399.731	Negative charged surface: 232.363	Volume: 338.625
Hydrophobic surface: 524.037	Hydrophilic surface: 108.057

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.