MMsINC Database Search


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MMsINC code: MMs01335314

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

O(CC(=O)Nc1cc(C)c(cc1)C)c1ncnc2c1cccc2

InChI:

InChI=1/C18H17N3O2/c1-12-7-8-14(9-13(12)2)21-17(22)10-23-18-15-5-3-4-6-16(15)19-11-20-18/h3-9,11H,10H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8041 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -5.44033	SlogP: 3.26414	Reactive groups: 0

Topological Properties
Globularity: 0.0169145	Sterimol/B1: 2.63259	Sterimol/B2: 3.24372	Sterimol/B3: 3.37121
Sterimol/B4: 6.587	Sterimol/L: 17.8572

Surface and Volume Properties
Accessible surface: 574.323	Positive charged surface: 362.036	Negative charged surface: 207.451	Volume: 298
Hydrophobic surface: 455.693	Hydrophilic surface: 118.63

Pharmacophoric Properties
Hydrogen bond donors: 1	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.