MMsINC Database Search


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MMsINC code: MMs03397543

Type: Neutral
Formula: C₁₆H₁₆N₂O₂

SMILES:

O(Cc1[nH]c2cc(ccc2n1)C)c1ccc(OC)cc1

InChI:

InChI=1/C16H16N2O2/c1-11-3-8-14-15(9-11)18-16(17-14)10-20-13-6-4-12(19-2)5-7-13/h3-9H,10H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6169 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -3.97898	SlogP: 3.72532	Reactive groups: 0

Topological Properties
Globularity: 0.00580287	Sterimol/B1: 2.37878	Sterimol/B2: 2.51224	Sterimol/B3: 3.20423
Sterimol/B4: 5.52235	Sterimol/L: 18.7957

Surface and Volume Properties
Accessible surface: 530.359	Positive charged surface: 349.772	Negative charged surface: 180.587	Volume: 264.25
Hydrophobic surface: 468.596	Hydrophilic surface: 61.763

Pharmacophoric Properties
Hydrogen bond donors: 2	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.