MMsINC Database Search


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MMsINC code: MMs02713051

Type: Neutral
Formula: C₁₆H₁₉N₃O₃

SMILES:

O(C)c1cc(NC(=O)Nc2nc(cc(c2)C)C)ccc1OC

InChI:

InChI=1/C16H19N3O3/c1-10-7-11(2)17-15(8-10)19-16(20)18-12-5-6-13(21-3)14(9-12)22-4/h5-9H,1-4H3,(H2,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5526 kcal/mol

Physical Properties
Molecular Weight: 301.346 g/mol	logS: -3.19324	SlogP: 3.35964	Reactive groups: 0

Topological Properties
Globularity: 0.0235131	Sterimol/B1: 2.53687	Sterimol/B2: 3.51094	Sterimol/B3: 3.64253
Sterimol/B4: 6.07922	Sterimol/L: 16.8295

Surface and Volume Properties
Accessible surface: 577.793	Positive charged surface: 428.621	Negative charged surface: 149.173	Volume: 291.25
Hydrophobic surface: 487.335	Hydrophilic surface: 90.458

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.