MMsINC Database Search


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MMsINC code: MMs01148005

Type: Neutral
Formula: C₂₂H₂₇N₃O₄

SMILES:

O(Cc1ccccc1)CC(=O)N(CCC)CC(=O)NCC(=O)Nc1ccccc1

InChI:

InChI=1/C22H27N3O4/c1-2-13-25(22(28)17-29-16-18-9-5-3-6-10-18)15-21(27)23-14-20(26)24-19-11-7-4-8-12-19/h3-12H,2,13-17H2,1H3,(H,23,27)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.338 kcal/mol

Physical Properties
Molecular Weight: 397.475 g/mol	logS: -4.26564	SlogP: 2.4631	Reactive groups: 0

Topological Properties
Globularity: 0.0358681	Sterimol/B1: 2.2297	Sterimol/B2: 2.97885	Sterimol/B3: 4.18661
Sterimol/B4: 11.4391	Sterimol/L: 21.5616

Surface and Volume Properties
Accessible surface: 757.279	Positive charged surface: 480.365	Negative charged surface: 276.914	Volume: 394.75
Hydrophobic surface: 595.361	Hydrophilic surface: 161.918

Pharmacophoric Properties
Hydrogen bond donors: 2	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.