MMsINC Database Search


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MMsINC code: MMs00854166

Type: Neutral
Formula: C₁₇H₁₆N₂O₂

SMILES:

o1nc(nc1-c1cc(cc(c1)C)C)-c1ccc(OC)cc1

InChI:

InChI=1/C17H16N2O2/c1-11-8-12(2)10-14(9-11)17-18-16(19-21-17)13-4-6-15(20-3)7-5-13/h4-10H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6507 kcal/mol

Physical Properties
Molecular Weight: 280.327 g/mol	logS: -7.03579	SlogP: 4.02904	Reactive groups: 0

Topological Properties
Globularity: 0.00614306	Sterimol/B1: 1.97286	Sterimol/B2: 2.51239	Sterimol/B3: 2.51636
Sterimol/B4: 7.4528	Sterimol/L: 17.8597

Surface and Volume Properties
Accessible surface: 542.949	Positive charged surface: 334.57	Negative charged surface: 208.379	Volume: 280.75
Hydrophobic surface: 484.271	Hydrophilic surface: 58.678

Pharmacophoric Properties
Hydrogen bond donors: 0	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.