MMsINC Database Search


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MMsINC code: MMs00172192

Type: Neutral
Formula: C₂₂H₂₇N₃O₃

SMILES:

O(CC(=O)Nc1ccc(N2CCN(CC2)C(=O)CC)cc1)c1ccccc1C

InChI:

InChI=1/C22H27N3O3/c1-3-22(27)25-14-12-24(13-15-25)19-10-8-18(9-11-19)23-21(26)16-28-20-7-5-4-6-17(20)2/h4-11H,3,12-16H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.364 kcal/mol

Physical Properties
Molecular Weight: 381.476 g/mol	logS: -3.94412	SlogP: 3.07112	Reactive groups: 0

Topological Properties
Globularity: 0.027498	Sterimol/B1: 2.27734	Sterimol/B2: 4.33439	Sterimol/B3: 4.77729
Sterimol/B4: 5.3979	Sterimol/L: 23.2361

Surface and Volume Properties
Accessible surface: 697.445	Positive charged surface: 477.207	Negative charged surface: 220.237	Volume: 378.5
Hydrophobic surface: 582.429	Hydrophilic surface: 115.016

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.