MMsINC Database Search


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MMsINC code: MMs00797204

Type: Neutral
Formula: C₂₀H₁₉N₃O₃

SMILES:

O1CCN(CC1)c1ccc(NC(=O)C(=O)c2c3c([nH]c2)cccc3)cc1

InChI:

InChI=1/C20H19N3O3/c24-19(17-13-21-18-4-2-1-3-16(17)18)20(25)22-14-5-7-15(8-6-14)23-9-11-26-12-10-23/h1-8,13,21H,9-12H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.423 kcal/mol

Physical Properties
Molecular Weight: 349.39 g/mol	logS: -4.19501	SlogP: 2.8259	Reactive groups: 0

Topological Properties
Globularity: 0.0194088	Sterimol/B1: 2.90657	Sterimol/B2: 3.10978	Sterimol/B3: 3.59368
Sterimol/B4: 5.37322	Sterimol/L: 20.1147

Surface and Volume Properties
Accessible surface: 604.453	Positive charged surface: 385.61	Negative charged surface: 213.431	Volume: 329.375
Hydrophobic surface: 461.672	Hydrophilic surface: 142.781

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.