MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02766335

Type: Neutral
Formula: C₂₁H₁₆N₂O₂

SMILES:

Oc1ccc2c(cccc2)c1\C=C(/C(=O)NCc1ccccc1)\C#N

InChI:

InChI=1/C21H16N2O2/c22-13-17(21(25)23-14-15-6-2-1-3-7-15)12-19-18-9-5-4-8-16(18)10-11-20(19)24/h1-12,24H,14H2,(H,23,25)/b17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2219 kcal/mol

Physical Properties
Molecular Weight: 328.371 g/mol	logS: -5.70762	SlogP: 4.03518	Reactive groups: 0

Topological Properties
Globularity: 0.0591295	Sterimol/B1: 2.55049	Sterimol/B2: 4.93606	Sterimol/B3: 5.07308
Sterimol/B4: 5.29391	Sterimol/L: 17.4543

Surface and Volume Properties
Accessible surface: 604.21	Positive charged surface: 323.445	Negative charged surface: 271.697	Volume: 324.25
Hydrophobic surface: 464.598	Hydrophilic surface: 139.612

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.