MMsINC Database Search


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MMsINC code: MMs02610395

Type: Neutral
Formula: C₁₈H₁₆N₂O₃

SMILES:

O(c1ccc(OC)cc1)c1ncc(cn1)-c1ccc(OC)cc1

InChI:

InChI=1/C18H16N2O3/c1-21-15-5-3-13(4-6-15)14-11-19-18(20-12-14)23-17-9-7-16(22-2)8-10-17/h3-12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.915 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -5.19933	SlogP: 3.9531	Reactive groups: 0

Topological Properties
Globularity: 0.0324282	Sterimol/B1: 3.0371	Sterimol/B2: 3.76731	Sterimol/B3: 4.24305
Sterimol/B4: 4.97247	Sterimol/L: 19.6732

Surface and Volume Properties
Accessible surface: 572.62	Positive charged surface: 392.833	Negative charged surface: 169.001	Volume: 297.125
Hydrophobic surface: 522.125	Hydrophilic surface: 50.495

Pharmacophoric Properties
Hydrogen bond donors: 0	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.