MMsINC Database Search


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MMsINC code: MMs01226264

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

o1nc(-c2ccccc2)c(C(=O)NCc2ccccc2)c1C

InChI:

InChI=1/C18H16N2O2/c1-13-16(17(20-22-13)15-10-6-3-7-11-15)18(21)19-12-14-8-4-2-5-9-14/h2-11H,12H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1725 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -4.65383	SlogP: 3.84642	Reactive groups: 0

Topological Properties
Globularity: 0.0702247	Sterimol/B1: 2.40544	Sterimol/B2: 2.99032	Sterimol/B3: 4.12801
Sterimol/B4: 9.75879	Sterimol/L: 14.5005

Surface and Volume Properties
Accessible surface: 536.805	Positive charged surface: 274.593	Negative charged surface: 262.213	Volume: 290
Hydrophobic surface: 466.727	Hydrophilic surface: 70.078

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.