MMsINC Database Search


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MMsINC code: MMs00263462

Type: Neutral
Formula: C₂₈H₂₀N₂O₂

SMILES:

O(c1ccc(NC(=O)c2cc(nc3c2cccc3)-c2ccccc2)cc1)c1ccccc1

InChI:

InChI=1/C28H20N2O2/c31-28(29-21-15-17-23(18-16-21)32-22-11-5-2-6-12-22)25-19-27(20-9-3-1-4-10-20)30-26-14-8-7-13-24(25)26/h1-19H,(H,29,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.923 kcal/mol

Physical Properties
Molecular Weight: 416.48 g/mol	logS: -8.1213	SlogP: 6.9464	Reactive groups: 0

Topological Properties
Globularity: 0.0322874	Sterimol/B1: 2.56824	Sterimol/B2: 4.0094	Sterimol/B3: 4.02222
Sterimol/B4: 10.6554	Sterimol/L: 20.8625

Surface and Volume Properties
Accessible surface: 708.484	Positive charged surface: 376.715	Negative charged surface: 321.544	Volume: 407.125
Hydrophobic surface: 660.03	Hydrophilic surface: 48.454

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: 0

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Ions/Tautomers related molecules: no related molecules available.