MMsINC Database Search


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MMsINC code: MMs02105195

Type: Neutral
Formula: C₁₉H₁₇N₃O₃

SMILES:

O(C)c1cc(ccc1)C(=O)c1cc([nH]c1)C(=O)NCc1cccnc1

InChI:

InChI=1/C19H17N3O3/c1-25-16-6-2-5-14(8-16)18(23)15-9-17(21-12-15)19(24)22-11-13-4-3-7-20-10-13/h2-10,12,21H,11H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6298 kcal/mol

Physical Properties
Molecular Weight: 335.363 g/mol	logS: -2.7601	SlogP: 2.8457	Reactive groups: 0

Topological Properties
Globularity: 0.0254242	Sterimol/B1: 3.12837	Sterimol/B2: 3.59206	Sterimol/B3: 4.04464
Sterimol/B4: 5.38051	Sterimol/L: 20.1068

Surface and Volume Properties
Accessible surface: 612.758	Positive charged surface: 388.867	Negative charged surface: 223.891	Volume: 317.375
Hydrophobic surface: 453.771	Hydrophilic surface: 158.987

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.