MMsINC Database Search


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MMsINC code: MMs03165739

Type: Neutral
Formula: C₂₂H₂₁N₃O₂

SMILES:

O=C(Nc1ccc(N(C)C)cc1)c1cc(NC(=O)c2ccccc2)ccc1

InChI:

InChI=1/C22H21N3O2/c1-25(2)20-13-11-18(12-14-20)23-22(27)17-9-6-10-19(15-17)24-21(26)16-7-4-3-5-8-16/h3-15H,1-2H3,(H,23,27)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.406 kcal/mol

Physical Properties
Molecular Weight: 359.429 g/mol	logS: -5.25227	SlogP: 4.2572	Reactive groups: 0

Topological Properties
Globularity: 0.0212001	Sterimol/B1: 2.38015	Sterimol/B2: 4.14121	Sterimol/B3: 4.55289
Sterimol/B4: 6.94439	Sterimol/L: 20.5067

Surface and Volume Properties
Accessible surface: 654.82	Positive charged surface: 410.68	Negative charged surface: 244.14	Volume: 355.25
Hydrophobic surface: 579.543	Hydrophilic surface: 75.277

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.