MMsINC Database Search


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MMsINC code: MMs00478355

Type: Neutral
Formula: C₂₁H₁₆N₂O₂

SMILES:

OC=1c2c(N(C(=O)C=1Cc1ccccc1)c1ncccc1)cccc2

InChI:

InChI=1/C21H16N2O2/c24-20-16-10-4-5-11-18(16)23(19-12-6-7-13-22-19)21(25)17(20)14-15-8-2-1-3-9-15/h1-13,24H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.472 kcal/mol

Physical Properties
Molecular Weight: 328.371 g/mol	logS: -4.49922	SlogP: 4.27167	Reactive groups: 0

Topological Properties
Globularity: 0.130505	Sterimol/B1: 2.26247	Sterimol/B2: 3.59927	Sterimol/B3: 5.3018
Sterimol/B4: 7.88878	Sterimol/L: 13.4715

Surface and Volume Properties
Accessible surface: 561.256	Positive charged surface: 337.112	Negative charged surface: 224.144	Volume: 316.25
Hydrophobic surface: 506.463	Hydrophilic surface: 54.793

Pharmacophoric Properties
Hydrogen bond donors: 1	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.