MMsINC Database Search


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MMsINC code: MMs00276120

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O=C(N\C(=C/c1ccccc1)\C(=O)NC(C)C)c1ccc(cc1)C

InChI:

InChI=1/C20H22N2O2/c1-14(2)21-20(24)18(13-16-7-5-4-6-8-16)22-19(23)17-11-9-15(3)10-12-17/h4-14H,1-3H3,(H,21,24)(H,22,23)/b18-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6897 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -5.17119	SlogP: 3.29052	Reactive groups: 0

Topological Properties
Globularity: 0.0425878	Sterimol/B1: 3.34764	Sterimol/B2: 3.71417	Sterimol/B3: 4.48096
Sterimol/B4: 6.19246	Sterimol/L: 17.3782

Surface and Volume Properties
Accessible surface: 594.429	Positive charged surface: 357.215	Negative charged surface: 237.214	Volume: 329.625
Hydrophobic surface: 502.038	Hydrophilic surface: 92.391

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: no related molecules available.