MMsINC Database Search


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MMsINC code: MMs00502727

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

O(CC(=O)N\N=C\c1c2c([nH]c1)cccc2)c1c(cccc1C)C

InChI:

InChI=1/C19H19N3O2/c1-13-6-5-7-14(2)19(13)24-12-18(23)22-21-11-15-10-20-17-9-4-3-8-16(15)17/h3-11,20H,12H2,1-2H3,(H,22,23)/b21-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.19 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -4.22581	SlogP: 3.31384	Reactive groups: 0

Topological Properties
Globularity: 0.0779822	Sterimol/B1: 2.24554	Sterimol/B2: 4.48384	Sterimol/B3: 5.14606
Sterimol/B4: 7.26191	Sterimol/L: 18.864

Surface and Volume Properties
Accessible surface: 603.071	Positive charged surface: 352.15	Negative charged surface: 246	Volume: 319.75
Hydrophobic surface: 474.157	Hydrophilic surface: 128.914

Pharmacophoric Properties
Hydrogen bond donors: 2	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.