MMsINC Database Search


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MMsINC code: MMs01230736

Type: Neutral
Formula: C₂₂H₁₆N₂O₂

SMILES:

OC(=O)c1cn(nc1-c1ccc(cc1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C22H16N2O2/c25-22(26)20-15-24(19-9-5-2-6-10-19)23-21(20)18-13-11-17(12-14-18)16-7-3-1-4-8-16/h1-15H,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.18 kcal/mol

Physical Properties
Molecular Weight: 340.382 g/mol	logS: -6.32975	SlogP: 4.9045	Reactive groups: 0

Topological Properties
Globularity: 0.0131179	Sterimol/B1: 2.60802	Sterimol/B2: 2.75785	Sterimol/B3: 4.21235
Sterimol/B4: 7.14942	Sterimol/L: 19.2387

Surface and Volume Properties
Accessible surface: 604.456	Positive charged surface: 288.806	Negative charged surface: 304.578	Volume: 330
Hydrophobic surface: 493.008	Hydrophilic surface: 111.448

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01230737
ENAMINE-ZINC00445595