MMsINC Database Search


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MMsINC code: MMs00832560

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

O=C1N(N=C(c2c1cccc2)C)CC(=O)NC(C)c1ccccc1

InChI:

InChI=1/C19H19N3O2/c1-13(15-8-4-3-5-9-15)20-18(23)12-22-19(24)17-11-7-6-10-16(17)14(2)21-22/h3-11,13H,12H2,1-2H3,(H,20,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3906 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -4.3605	SlogP: 2.8393	Reactive groups: 0

Topological Properties
Globularity: 0.0602199	Sterimol/B1: 2.10522	Sterimol/B2: 3.69155	Sterimol/B3: 3.72288
Sterimol/B4: 7.424	Sterimol/L: 18.1437

Surface and Volume Properties
Accessible surface: 589.496	Positive charged surface: 350.567	Negative charged surface: 238.929	Volume: 314.25
Hydrophobic surface: 486.797	Hydrophilic surface: 102.699

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

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.