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MMsINC code: MMs00280455

Type: Ionized
Formula: C₂₆H₁₇N₂O₂-

SMILES:

O=C([O-])c1ccc(cc1)-c1[nH]c(c(n1)-c1c2c(ccc1)cccc2)-c1ccccc1

InChI:

InChI=1/C26H18N2O2/c29-26(30)20-15-13-19(14-16-20)25-27-23(18-8-2-1-3-9-18)24(28-25)22-12-6-10-17-7-4-5-11-21(17)22/h1-16H,(H,27,28)(H,29,30)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0235 kcal/mol

Physical Properties
Molecular Weight: 389.434 g/mol	logS: -9.57285	SlogP: 4.9274	Reactive groups: 0

Topological Properties
Globularity: 0.0932598	Sterimol/B1: 2.76862	Sterimol/B2: 3.12139	Sterimol/B3: 5.24911
Sterimol/B4: 10.9247	Sterimol/L: 16.4848

Surface and Volume Properties
Accessible surface: 648.553	Positive charged surface: 327.325	Negative charged surface: 314.945	Volume: 379.75
Hydrophobic surface: 541.538	Hydrophilic surface: 107.015

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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: 0

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Parent related molecule:

MMs00280454
ASINEX-ZINC02896665