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MMsINC code: MMs03218319

Type: Ionized
Formula: C₂₄H₁₇N₂O₂-

SMILES:

O=C([O-])\C=C\C=C\c1cc(Nc2c3c(nc4c2cccc4)cccc3)ccc1

InChI:

InChI=1/C24H18N2O2/c27-23(28)15-6-1-8-17-9-7-10-18(16-17)25-24-19-11-2-4-13-21(19)26-22-14-5-3-12-20(22)24/h1-16H,(H,25,26)(H,27,28)/p-1/b8-1+,15-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1101 kcal/mol

Physical Properties
Molecular Weight: 365.412 g/mol	logS: -7.30881	SlogP: 4.4509	Reactive groups: 0

Topological Properties
Globularity: 0.0527922	Sterimol/B1: 2.48654	Sterimol/B2: 3.53317	Sterimol/B3: 4.80472
Sterimol/B4: 9.77486	Sterimol/L: 19.3856

Surface and Volume Properties
Accessible surface: 661.516	Positive charged surface: 330.702	Negative charged surface: 323.553	Volume: 360.75
Hydrophobic surface: 507.76	Hydrophilic surface: 153.756

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1

search links for this molecule:

Parent related molecule:

MMs03218318
PUBCHEM-ZINC05162782