MMsINC Database Search


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MMsINC code: MMs03701443

Type: Neutral
Formula: C₂₁H₁₉N₃O₃

SMILES:

O(C(=O)c1ccc(Nc2ncccc2C(=O)NCc2ccccc2)cc1)C

InChI:

InChI=1/C21H19N3O3/c1-27-21(26)16-9-11-17(12-10-16)24-19-18(8-5-13-22-19)20(25)23-14-15-6-3-2-4-7-15/h2-13H,14H2,1H3,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5724 kcal/mol

Physical Properties
Molecular Weight: 361.401 g/mol	logS: -4.35408	SlogP: 3.8082	Reactive groups: 0

Topological Properties
Globularity: 0.0330589	Sterimol/B1: 3.54098	Sterimol/B2: 3.83675	Sterimol/B3: 4.11993
Sterimol/B4: 6.01883	Sterimol/L: 21.2517

Surface and Volume Properties
Accessible surface: 654.001	Positive charged surface: 427.076	Negative charged surface: 226.925	Volume: 346.5
Hydrophobic surface: 558.539	Hydrophilic surface: 95.462

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.