MMsINC Database Search


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MMsINC code: MMs00749202

Type: Neutral
Formula: C₂₂H₁₈N₂O₂

SMILES:

O(CCNC(=O)c1nc2c(cc1)cccc2)c1c2c(ccc1)cccc2

InChI:

InChI=1/C22H18N2O2/c25-22(20-13-12-17-7-2-4-10-19(17)24-20)23-14-15-26-21-11-5-8-16-6-1-3-9-18(16)21/h1-13H,14-15H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9224 kcal/mol

Physical Properties
Molecular Weight: 342.398 g/mol	logS: -5.99507	SlogP: 4.1968	Reactive groups: 0

Topological Properties
Globularity: 0.088213	Sterimol/B1: 2.39469	Sterimol/B2: 2.83268	Sterimol/B3: 5.60875
Sterimol/B4: 8.27114	Sterimol/L: 16.4369

Surface and Volume Properties
Accessible surface: 628.51	Positive charged surface: 355.192	Negative charged surface: 257.115	Volume: 334.375
Hydrophobic surface: 564.185	Hydrophilic surface: 64.325

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.