MMsINC Database Search


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MMsINC code: MMs00407696

Type: Neutral
Formula: C₁₇H₁₇N₃O

SMILES:

O=C(NC(C)c1[nH]c2c(n1)cccc2)c1cc(ccc1)C

InChI:

InChI=1/C17H17N3O/c1-11-6-5-7-13(10-11)17(21)18-12(2)16-19-14-8-3-4-9-15(14)20-16/h3-10,12H,1-2H3,(H,18,21)(H,19,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0255 kcal/mol

Physical Properties
Molecular Weight: 279.343 g/mol	logS: -4.35156	SlogP: 3.45782	Reactive groups: 0

Topological Properties
Globularity: 0.0396308	Sterimol/B1: 2.54372	Sterimol/B2: 4.51681	Sterimol/B3: 4.59711
Sterimol/B4: 4.63096	Sterimol/L: 17.3322

Surface and Volume Properties
Accessible surface: 543.951	Positive charged surface: 317.993	Negative charged surface: 225.958	Volume: 279.5
Hydrophobic surface: 453.033	Hydrophilic surface: 90.918

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.