MMsINC Database Search


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MMsINC code: MMs02610416

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

O(c1cc(ccc1)C)c1ncc(cn1)-c1ccc(OC)cc1

InChI:

InChI=1/C18H16N2O2/c1-13-4-3-5-17(10-13)22-18-19-11-15(12-20-18)14-6-8-16(21-2)9-7-14/h3-12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9057 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -5.62287	SlogP: 4.25292	Reactive groups: 0

Topological Properties
Globularity: 0.0443586	Sterimol/B1: 2.31808	Sterimol/B2: 2.53362	Sterimol/B3: 4.95972
Sterimol/B4: 6.15556	Sterimol/L: 17.9009

Surface and Volume Properties
Accessible surface: 552.248	Positive charged surface: 354.908	Negative charged surface: 187.119	Volume: 287
Hydrophobic surface: 513.207	Hydrophilic surface: 39.041

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.