MMsINC Database Search


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MMsINC code: MMs00640028

Type: Neutral
Formula: C₂₂H₂₄N₂O₄

SMILES:

O(CC)c1c(OCC)cc(cc1OCC)C(=O)Nc1c2c(nccc2)ccc1

InChI:

InChI=1/C22H24N2O4/c1-4-26-19-13-15(14-20(27-5-2)21(19)28-6-3)22(25)24-18-11-7-10-17-16(18)9-8-12-23-17/h7-14H,4-6H2,1-3H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.936 kcal/mol

Physical Properties
Molecular Weight: 380.444 g/mol	logS: -5.07618	SlogP: 4.6832	Reactive groups: 0

Topological Properties
Globularity: 0.0424252	Sterimol/B1: 2.54495	Sterimol/B2: 3.14022	Sterimol/B3: 3.56177
Sterimol/B4: 10.9998	Sterimol/L: 17.0091

Surface and Volume Properties
Accessible surface: 690.351	Positive charged surface: 468.339	Negative charged surface: 216.792	Volume: 372.5
Hydrophobic surface: 552.949	Hydrophilic surface: 137.402

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.