MMsINC Database Search


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MMsINC code: MMs00333940

Type: Neutral
Formula: C₂₂H₂₇N₃O₄

SMILES:

O(C)c1cc(ccc1OC)C(=O)Nc1ccc(N2CCN(CC2)C(=O)CC)cc1

InChI:

InChI=1/C22H27N3O4/c1-4-21(26)25-13-11-24(12-14-25)18-8-6-17(7-9-18)23-22(27)16-5-10-19(28-2)20(15-16)29-3/h5-10,15H,4,11-14H2,1-3H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=181.1 kcal/mol

Physical Properties
Molecular Weight: 397.475 g/mol	logS: -3.80759	SlogP: 3.0147	Reactive groups: 0

Topological Properties
Globularity: 0.0256698	Sterimol/B1: 2.40619	Sterimol/B2: 3.84004	Sterimol/B3: 5.16649
Sterimol/B4: 5.6771	Sterimol/L: 22.615

Surface and Volume Properties
Accessible surface: 700.33	Positive charged surface: 522.245	Negative charged surface: 178.085	Volume: 383.25
Hydrophobic surface: 582.464	Hydrophilic surface: 117.866

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.