MMsINC Database Search


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MMsINC code: MMs00802262

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O=C(NC(C)(C)C)c1cc(NC(=O)\C=C/c2ccccc2)ccc1

InChI:

InChI=1/C20H22N2O2/c1-20(2,3)22-19(24)16-10-7-11-17(14-16)21-18(23)13-12-15-8-5-4-6-9-15/h4-14H,1-3H3,(H,21,23)(H,22,24)/b13-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.108 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -4.98845	SlogP: 3.8668	Reactive groups: 0

Topological Properties
Globularity: 0.0619486	Sterimol/B1: 2.1107	Sterimol/B2: 4.45695	Sterimol/B3: 4.87814
Sterimol/B4: 7.50744	Sterimol/L: 15.346

Surface and Volume Properties
Accessible surface: 589.471	Positive charged surface: 360.307	Negative charged surface: 229.164	Volume: 331
Hydrophobic surface: 486.702	Hydrophilic surface: 102.769

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.