MMsINC Database Search


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MMsINC code: MMs02198532

Type: Neutral
Formula: C₂₂H₂₀N₂O₂

SMILES:

O=C(Nc1cc(NC(=O)c2cc(ccc2)C)ccc1)c1ccccc1C

InChI:

InChI=1/C22H20N2O2/c1-15-7-5-9-17(13-15)21(25)23-18-10-6-11-19(14-18)24-22(26)20-12-4-3-8-16(20)2/h3-14H,1-2H3,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.171 kcal/mol

Physical Properties
Molecular Weight: 344.414 g/mol	logS: -6.2727	SlogP: 4.80804	Reactive groups: 0

Topological Properties
Globularity: 0.037848	Sterimol/B1: 2.20996	Sterimol/B2: 2.77572	Sterimol/B3: 4.53252
Sterimol/B4: 8.93217	Sterimol/L: 18.5065

Surface and Volume Properties
Accessible surface: 632.056	Positive charged surface: 357.235	Negative charged surface: 274.821	Volume: 341.75
Hydrophobic surface: 568.488	Hydrophilic surface: 63.568

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.