MMsINC Database Search


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MMsINC code: MMs00549075

Type: Neutral
Formula: C₁₉H₂₁N₃O₂

SMILES:

O=C(N\N=C\c1ccccc1)c1cc(NC(=O)C(C)(C)C)ccc1

InChI:

InChI=1/C19H21N3O2/c1-19(2,3)18(24)21-16-11-7-10-15(12-16)17(23)22-20-13-14-8-5-4-6-9-14/h4-13H,1-3H3,(H,21,24)(H,22,23)/b20-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.651 kcal/mol

Physical Properties
Molecular Weight: 323.396 g/mol	logS: -4.35291	SlogP: 3.4351	Reactive groups: 0

Topological Properties
Globularity: 0.0182482	Sterimol/B1: 2.43224	Sterimol/B2: 2.55125	Sterimol/B3: 4.18891
Sterimol/B4: 8.36864	Sterimol/L: 19.595

Surface and Volume Properties
Accessible surface: 625.758	Positive charged surface: 371.055	Negative charged surface: 254.703	Volume: 326.125
Hydrophobic surface: 471.302	Hydrophilic surface: 154.456

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.