MMsINC Database Search


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MMsINC code: MMs01675157

Type: Ionized
Formula: C₂₄H₁₆NO₂-

SMILES:

O=C([O-])c1cc(nc2c1cccc2)\C=C\c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C24H17NO2/c26-24(27)22-16-20(25-23-9-5-4-8-21(22)23)15-12-17-10-13-19(14-11-17)18-6-2-1-3-7-18/h1-16H,(H,26,27)/p-1/b15-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3281 kcal/mol

Physical Properties
Molecular Weight: 350.397 g/mol	logS: -7.02985	SlogP: 4.4357	Reactive groups: 0

Topological Properties
Globularity: 0.00966971	Sterimol/B1: 2.74725	Sterimol/B2: 2.85622	Sterimol/B3: 4.96121
Sterimol/B4: 5.56515	Sterimol/L: 20.6467

Surface and Volume Properties
Accessible surface: 636.054	Positive charged surface: 308.609	Negative charged surface: 316.528	Volume: 348
Hydrophobic surface: 534.877	Hydrophilic surface: 101.177

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:

MMs01675156
ENAMINE-ZINC06566113