MMsINC Database Search


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MMsINC code: MMs02697451

Type: Neutral
Formula: C₁₆H₁₉N₃O₂

SMILES:

O(C(C)C)c1cc(ccc1)C(=O)Nc1nc(cc(n1)C)C

InChI:

InChI=1/C16H19N3O2/c1-10(2)21-14-7-5-6-13(9-14)15(20)19-16-17-11(3)8-12(4)18-16/h5-10H,1-4H3,(H,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5254 kcal/mol

Physical Properties
Molecular Weight: 285.347 g/mol	logS: -4.19105	SlogP: 3.13294	Reactive groups: 0

Topological Properties
Globularity: 0.0190607	Sterimol/B1: 1.969	Sterimol/B2: 3.17048	Sterimol/B3: 3.36201
Sterimol/B4: 7.7205	Sterimol/L: 17.5985

Surface and Volume Properties
Accessible surface: 557.694	Positive charged surface: 363.793	Negative charged surface: 193.901	Volume: 286.625
Hydrophobic surface: 443.819	Hydrophilic surface: 113.875

Pharmacophoric Properties
Hydrogen bond donors: 1	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.