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MMsINC code: MMs00364387

Type: Neutral
Formula: C₂₈H₂₀N₂O₂

SMILES:

OC(=O)c1ccc(cc1)-c1[nH]c(c(n1)-c1ccccc1)-c1ccc(cc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.443 kcal/mol

Physical Properties
Molecular Weight: 416.48 g/mol	logS: -9.8609	SlogP: 6.7759	Reactive groups: 0

Topological Properties
Globularity: 0.0243161	Sterimol/B1: 2.84257	Sterimol/B2: 3.03594	Sterimol/B3: 3.39847
Sterimol/B4: 9.58333	Sterimol/L: 20.9728

Surface and Volume Properties
Accessible surface: 712.842	Positive charged surface: 368.934	Negative charged surface: 333.088	Volume: 409.875
Hydrophobic surface: 597.353	Hydrophilic surface: 115.489

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs00364388
ASINEX-ZINC04714760