MMsINC Database Search


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MMsINC code: MMs02919025

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

O=C(Nc1ccc(cc1)C(=O)N)c1cc2c(n(C)c(C)c2C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7092 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -4.26476	SlogP: 3.50554	Reactive groups: 0

Topological Properties
Globularity: 0.0138662	Sterimol/B1: 1.969	Sterimol/B2: 2.55455	Sterimol/B3: 3.3924
Sterimol/B4: 7.14738	Sterimol/L: 18.6374

Surface and Volume Properties
Accessible surface: 576.326	Positive charged surface: 347.002	Negative charged surface: 224.023	Volume: 314.75
Hydrophobic surface: 431.164	Hydrophilic surface: 145.162

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.