MMsINC Database Search


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MMsINC code: MMs01708264

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

O=C1N(N=C(c2c1cccc2)C(=O)N(Cc1ccccc1)CC)C

InChI:

InChI=1/C19H19N3O2/c1-3-22(13-14-9-5-4-6-10-14)19(24)17-15-11-7-8-12-16(15)18(23)21(2)20-17/h4-12H,3,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.015 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -4.24715	SlogP: 2.7914	Reactive groups: 0

Topological Properties
Globularity: 0.103017	Sterimol/B1: 2.44436	Sterimol/B2: 2.60385	Sterimol/B3: 4.78914
Sterimol/B4: 8.69677	Sterimol/L: 14.1364

Surface and Volume Properties
Accessible surface: 553.165	Positive charged surface: 351.131	Negative charged surface: 202.034	Volume: 314.375
Hydrophobic surface: 468.808	Hydrophilic surface: 84.357

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.