MMsINC Database Search


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MMsINC code: MMs03126186

Type: Neutral
Formula: C₂₂H₃₂N₄O₄

SMILES:

O(CCN(Cc1n(ccc1)C)C(=O)CN(CCOC)C(=O)NCc1ccccc1)C

InChI:

InChI=1/C22H32N4O4/c1-24-11-7-10-20(24)17-25(12-14-29-2)21(27)18-26(13-15-30-3)22(28)23-16-19-8-5-4-6-9-19/h4-11H,12-18H2,1-3H3,(H,23,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.216 kcal/mol

Physical Properties
Molecular Weight: 416.522 g/mol	logS: -1.87615	SlogP: 2.7503	Reactive groups: 0

Topological Properties
Globularity: 0.165991	Sterimol/B1: 2.69268	Sterimol/B2: 3.51654	Sterimol/B3: 6.51336
Sterimol/B4: 9.85521	Sterimol/L: 18.2893

Surface and Volume Properties
Accessible surface: 721.517	Positive charged surface: 559.867	Negative charged surface: 161.651	Volume: 424.25
Hydrophobic surface: 652.145	Hydrophilic surface: 69.372

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.