MMsINC Database Search


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MMsINC code: MMs03866176

Type: Neutral
Formula: C₂₁H₁₆N₂O₂

SMILES:

o1c2c(nc1-c1ccccc1NC(=O)c1ccccc1)cc(cc2)C

InChI:

InChI=1/C21H16N2O2/c1-14-11-12-19-18(13-14)23-21(25-19)16-9-5-6-10-17(16)22-20(24)15-7-3-2-4-8-15/h2-13H,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.042 kcal/mol

Physical Properties
Molecular Weight: 328.371 g/mol	logS: -7.14446	SlogP: 5.05552	Reactive groups: 0

Topological Properties
Globularity: 0.0145851	Sterimol/B1: 2.47549	Sterimol/B2: 2.77408	Sterimol/B3: 5.19362
Sterimol/B4: 8.6058	Sterimol/L: 15.2764

Surface and Volume Properties
Accessible surface: 571.459	Positive charged surface: 314.668	Negative charged surface: 256.791	Volume: 318.875
Hydrophobic surface: 507.242	Hydrophilic surface: 64.217

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.