MMsINC Database Search


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MMsINC code: MMs00804378

Type: Ionized
Formula: C₂₀H₁₅N₂O₂-

SMILES:

O=C([O-])Cn1cc(c2c1cccc2)\C=C(/C#N)\c1cc(ccc1)C

InChI:

InChI=1/C20H16N2O2/c1-14-5-4-6-15(9-14)16(11-21)10-17-12-22(13-20(23)24)19-8-3-2-7-18(17)19/h2-10,12H,13H2,1H3,(H,23,24)/p-1/b16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0852 kcal/mol

Physical Properties
Molecular Weight: 315.352 g/mol	logS: -4.93324	SlogP: 3.0302	Reactive groups: 0

Topological Properties
Globularity: 0.104069	Sterimol/B1: 2.55977	Sterimol/B2: 4.82359	Sterimol/B3: 5.13141
Sterimol/B4: 7.29882	Sterimol/L: 15.0103

Surface and Volume Properties
Accessible surface: 555.061	Positive charged surface: 283.809	Negative charged surface: 267.484	Volume: 314.125
Hydrophobic surface: 400.953	Hydrophilic surface: 154.108

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:

MMs00804377
CHEMBRIDGE-ZINC04858432