MMsINC Database Search


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MMsINC code: MMs00079844

Type: Neutral
Formula: C₁₇H₁₇N₃O

SMILES:

O=C(NCCc1[nH]c2c(n1)cccc2)c1cc(ccc1)C

InChI:

InChI=1/C17H17N3O/c1-12-5-4-6-13(11-12)17(21)18-10-9-16-19-14-7-2-3-8-15(14)20-16/h2-8,11H,9-10H2,1H3,(H,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2139 kcal/mol

Physical Properties
Molecular Weight: 279.343 g/mol	logS: -4.08582	SlogP: 2.84379	Reactive groups: 0

Topological Properties
Globularity: 0.0211455	Sterimol/B1: 2.50153	Sterimol/B2: 2.5932	Sterimol/B3: 3.50204
Sterimol/B4: 5.63832	Sterimol/L: 18.859

Surface and Volume Properties
Accessible surface: 558.494	Positive charged surface: 341.105	Negative charged surface: 217.389	Volume: 280.375
Hydrophobic surface: 472.228	Hydrophilic surface: 86.266

Pharmacophoric Properties
Hydrogen bond donors: 3	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.