MMsINC Database Search


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MMsINC code: MMs01179516

Type: Neutral
Formula: C₂₁H₁₆N₂O₂

SMILES:

o1c2c(cc1C(=O)N(Cc1cccnc1)c1ccccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.766 kcal/mol

Physical Properties
Molecular Weight: 328.371 g/mol	logS: -5.35689	SlogP: 4.9412	Reactive groups: 0

Topological Properties
Globularity: 0.0753622	Sterimol/B1: 3.33268	Sterimol/B2: 3.38936	Sterimol/B3: 3.5692
Sterimol/B4: 7.47252	Sterimol/L: 16.0411

Surface and Volume Properties
Accessible surface: 551.208	Positive charged surface: 324.422	Negative charged surface: 221.28	Volume: 317.125
Hydrophobic surface: 499.031	Hydrophilic surface: 52.177

Pharmacophoric Properties
Hydrogen bond donors: 0	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.