MMsINC Database Search


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MMsINC code: MMs00086722

Type: Neutral
Formula: C₂₀H₁₆N₂O₂

SMILES:

O1c2c(cccc2)C(c2c1cccc2)C(=O)NCc1cccnc1

InChI:

InChI=1/C20H16N2O2/c23-20(22-13-14-6-5-11-21-12-14)19-15-7-1-3-9-17(15)24-18-10-4-2-8-16(18)19/h1-12,19H,13H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7514 kcal/mol

Physical Properties
Molecular Weight: 316.36 g/mol	logS: -4.29365	SlogP: 3.902	Reactive groups: 0

Topological Properties
Globularity: 0.0743899	Sterimol/B1: 2.43426	Sterimol/B2: 2.84364	Sterimol/B3: 3.79957
Sterimol/B4: 8.7629	Sterimol/L: 16.1469

Surface and Volume Properties
Accessible surface: 559.929	Positive charged surface: 348.352	Negative charged surface: 211.577	Volume: 304.75
Hydrophobic surface: 512.58	Hydrophilic surface: 47.349

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.