MMsINC Database Search


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MMsINC code: MMs02040889

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

O=C1N(C)C(=O)C2N(NC(C12)c1ccccc1)Cc1ccccc1

InChI:

InChI=1/C19H19N3O2/c1-21-18(23)15-16(14-10-6-3-7-11-14)20-22(17(15)19(21)24)12-13-8-4-2-5-9-13/h2-11,15-17,20H,12H2,1H3/t15-,16+,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.814 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -2.99263	SlogP: 2.0934	Reactive groups: 0

Topological Properties
Globularity: 0.185671	Sterimol/B1: 2.4601	Sterimol/B2: 2.51533	Sterimol/B3: 5.50306
Sterimol/B4: 7.70234	Sterimol/L: 14.0703

Surface and Volume Properties
Accessible surface: 542.964	Positive charged surface: 341.437	Negative charged surface: 201.527	Volume: 308
Hydrophobic surface: 478.961	Hydrophilic surface: 64.003

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.