MMsINC Database Search


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MMsINC code: MMs00627365

Type: Neutral
Formula: C₂₂H₂₀N₂O₂

SMILES:

O=C(Nc1ccc(cc1)C(=O)N(C)C)c1ccccc1-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.234 kcal/mol

Physical Properties
Molecular Weight: 344.414 g/mol	logS: -5.82139	SlogP: 4.3077	Reactive groups: 0

Topological Properties
Globularity: 0.0469616	Sterimol/B1: 2.88133	Sterimol/B2: 3.8262	Sterimol/B3: 5.70514
Sterimol/B4: 5.74801	Sterimol/L: 17.0285

Surface and Volume Properties
Accessible surface: 615.225	Positive charged surface: 390.549	Negative charged surface: 221.504	Volume: 341.25
Hydrophobic surface: 560.967	Hydrophilic surface: 54.258

Pharmacophoric Properties
Hydrogen bond donors: 1	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.