MMsINC Database Search


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MMsINC code: MMs02151226

Type: Neutral
Formula: C₂₂H₂₃N₃O₂

SMILES:

O(Cc1ccccc1)c1ccc(NC(=O)Nc2ccc(N(C)C)cc2)cc1

InChI:

InChI=1/C22H23N3O2/c1-25(2)20-12-8-18(9-13-20)23-22(26)24-19-10-14-21(15-11-19)27-16-17-6-4-3-5-7-17/h3-15H,16H2,1-2H3,(H2,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.977 kcal/mol

Physical Properties
Molecular Weight: 361.445 g/mol	logS: -4.99774	SlogP: 5.242	Reactive groups: 0

Topological Properties
Globularity: 0.0242807	Sterimol/B1: 2.1786	Sterimol/B2: 2.71516	Sterimol/B3: 3.99267
Sterimol/B4: 7.94542	Sterimol/L: 22.2644

Surface and Volume Properties
Accessible surface: 679.972	Positive charged surface: 451.258	Negative charged surface: 228.714	Volume: 363.625
Hydrophobic surface: 609.448	Hydrophilic surface: 70.524

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.