MMsINC Database Search


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MMsINC code: MMs03077237

Type: Neutral
Formula: C₁₇H₁₆N₂O₂

SMILES:

O(C)c1cc(ccc1OC)\C=C\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C17H16N2O2/c1-20-15-9-7-12(11-16(15)21-2)8-10-17-18-13-5-3-4-6-14(13)19-17/h3-11H,1-2H3,(H,18,19)/b10-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2927 kcal/mol

Physical Properties
Molecular Weight: 280.327 g/mol	logS: -3.98444	SlogP: 3.7505	Reactive groups: 0

Topological Properties
Globularity: 0.00430373	Sterimol/B1: 1.98689	Sterimol/B2: 2.37388	Sterimol/B3: 2.38118
Sterimol/B4: 7.48232	Sterimol/L: 17.8741

Surface and Volume Properties
Accessible surface: 552.985	Positive charged surface: 366.569	Negative charged surface: 186.416	Volume: 278.75
Hydrophobic surface: 492.33	Hydrophilic surface: 60.655

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.