MMsINC Database Search


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MMsINC code: MMs00615979

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

O=C/1N(C(=O)c2c(cccc2)\C\1=C/NN(C)C)c1ccc(cc1)C

InChI:

InChI=1/C19H19N3O2/c1-13-8-10-14(11-9-13)22-18(23)16-7-5-4-6-15(16)17(19(22)24)12-20-21(2)3/h4-12,20H,1-3H3/b17-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.32 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -3.87291	SlogP: 2.58912	Reactive groups: 0

Topological Properties
Globularity: 0.0752582	Sterimol/B1: 3.38227	Sterimol/B2: 3.76043	Sterimol/B3: 4.26062
Sterimol/B4: 8.6358	Sterimol/L: 14.3613

Surface and Volume Properties
Accessible surface: 585.886	Positive charged surface: 385.376	Negative charged surface: 200.511	Volume: 315.5
Hydrophobic surface: 533.695	Hydrophilic surface: 52.191

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

MMs00615980
CHEMBRIDGE-ZINC00440590