MMsINC Database Search


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MMsINC code: MMs03000047

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

O(CC(=O)N\N=C\c1c2c([nH]c1)cccc2)c1cccc(C)c1C

InChI:

InChI=1/C19H19N3O2/c1-13-6-5-9-18(14(13)2)24-12-19(23)22-21-11-15-10-20-17-8-4-3-7-16(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)=105.321 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -4.53926	SlogP: 3.31384	Reactive groups: 0

Topological Properties
Globularity: 0.00418953	Sterimol/B1: 2.38338	Sterimol/B2: 2.51283	Sterimol/B3: 3.48052
Sterimol/B4: 6.05535	Sterimol/L: 19.1591

Surface and Volume Properties
Accessible surface: 611.908	Positive charged surface: 363.983	Negative charged surface: 242.281	Volume: 319.5
Hydrophobic surface: 479.873	Hydrophilic surface: 132.035

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.