MMsINC Database Search


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MMsINC code: MMs00334149

Type: Neutral
Formula: C₂₂H₂₇N₃O₄

SMILES:

O(C)c1cc(OC)ccc1C(=O)Nc1ccc(N2CCN(CC2)C(=O)CC)cc1

InChI:

InChI=1/C22H27N3O4/c1-4-21(26)25-13-11-24(12-14-25)17-7-5-16(6-8-17)23-22(27)19-10-9-18(28-2)15-20(19)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)=183.038 kcal/mol

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

Topological Properties
Globularity: 0.0306857	Sterimol/B1: 2.42639	Sterimol/B2: 4.6174	Sterimol/B3: 5.12732
Sterimol/B4: 5.74023	Sterimol/L: 22.7724

Surface and Volume Properties
Accessible surface: 702.057	Positive charged surface: 529.8	Negative charged surface: 172.257	Volume: 387
Hydrophobic surface: 591.921	Hydrophilic surface: 110.136

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.