MMsINC Database Search


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MMsINC code: MMs03941865

Type: Neutral
Formula: C₂₁H₁₉N₃O₃

SMILES:

O(CC)c1ccccc1NC(=O)c1cc(NC(=O)c2ccncc2)ccc1

InChI:

InChI=1/C21H19N3O3/c1-2-27-19-9-4-3-8-18(19)24-21(26)16-6-5-7-17(14-16)23-20(25)15-10-12-22-13-11-15/h3-14H,2H2,1H3,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.407 kcal/mol

Physical Properties
Molecular Weight: 361.401 g/mol	logS: -4.44431	SlogP: 3.9849	Reactive groups: 0

Topological Properties
Globularity: 0.0350138	Sterimol/B1: 2.30579	Sterimol/B2: 3.23273	Sterimol/B3: 4.36817
Sterimol/B4: 7.96837	Sterimol/L: 18.9548

Surface and Volume Properties
Accessible surface: 651.788	Positive charged surface: 414.964	Negative charged surface: 236.825	Volume: 345.75
Hydrophobic surface: 536.505	Hydrophilic surface: 115.283

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.