MMsINC Database Search


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MMsINC code: MMs01605737

Type: Ionized
Formula: C₂₂H₁₅N₂O₂-

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1036 kcal/mol

Physical Properties
Molecular Weight: 339.374 g/mol	logS: -7.69497	SlogP: 3.7742	Reactive groups: 0

Topological Properties
Globularity: 0.0395025	Sterimol/B1: 2.54755	Sterimol/B2: 3.08885	Sterimol/B3: 3.42084
Sterimol/B4: 9.70988	Sterimol/L: 15.911

Surface and Volume Properties
Accessible surface: 601.996	Positive charged surface: 305.527	Negative charged surface: 296.469	Volume: 331.125
Hydrophobic surface: 495.382	Hydrophilic surface: 106.614

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: 1

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Parent related molecule:

MMs01605736
ENAMINE-ZINC05267178