MMsINC Database Search


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MMsINC code: MMs00065853

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

O=C1N(N=C(c2c1cccc2)C)CC(=O)Nc1ccc(cc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.488 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -4.72364	SlogP: 3.12194	Reactive groups: 0

Topological Properties
Globularity: 0.100366	Sterimol/B1: 2.52834	Sterimol/B2: 3.23763	Sterimol/B3: 5.37816
Sterimol/B4: 6.28481	Sterimol/L: 17.1486

Surface and Volume Properties
Accessible surface: 593.871	Positive charged surface: 358.44	Negative charged surface: 235.431	Volume: 316.875
Hydrophobic surface: 510.243	Hydrophilic surface: 83.628

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.