MMsINC Database Search


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MMsINC code: MMs01230973

Type: Ionized
Formula: C₂₂H₁₄NO₂-

SMILES:

O=C([O-])c1c2c(nc(c1-c1ccccc1)-c1ccccc1)cccc2

InChI:

InChI=1/C22H15NO2/c24-22(25)20-17-13-7-8-14-18(17)23-21(16-11-5-2-6-12-16)19(20)15-9-3-1-4-10-15/h1-14H,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3809 kcal/mol

Physical Properties
Molecular Weight: 324.359 g/mol	logS: -7.02483	SlogP: 3.9323	Reactive groups: 0

Topological Properties
Globularity: 0.116504	Sterimol/B1: 2.2349	Sterimol/B2: 3.43549	Sterimol/B3: 3.88715
Sterimol/B4: 8.40428	Sterimol/L: 13.4263

Surface and Volume Properties
Accessible surface: 549.854	Positive charged surface: 280.991	Negative charged surface: 261.804	Volume: 316.25
Hydrophobic surface: 468.355	Hydrophilic surface: 81.499

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs01230972
ENAMINE-ZINC00454490