MMsINC Database Search


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MMsINC code: MMs01292562

Type: Neutral
Formula: C₁₆H₁₉N₃O₄

SMILES:

O(C)c1c(OC)cc(NC(=O)NCc2ncccc2)cc1OC

InChI:

InChI=1/C16H19N3O4/c1-21-13-8-12(9-14(22-2)15(13)23-3)19-16(20)18-10-11-6-4-5-7-17-11/h4-9H,10H2,1-3H3,(H2,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5018 kcal/mol

Physical Properties
Molecular Weight: 317.345 g/mol	logS: -2.24201	SlogP: 2.6955	Reactive groups: 0

Topological Properties
Globularity: 0.0318219	Sterimol/B1: 2.47065	Sterimol/B2: 3.01322	Sterimol/B3: 3.77006
Sterimol/B4: 9.15849	Sterimol/L: 18.2176

Surface and Volume Properties
Accessible surface: 596.363	Positive charged surface: 476.376	Negative charged surface: 119.987	Volume: 300
Hydrophobic surface: 496.926	Hydrophilic surface: 99.437

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.