MMsINC Database Search


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MMsINC code: MMs03205037

Type: Neutral
Formula: C₂₂H₂₄N₂O₄

SMILES:

O(CCO)c1cc(NC2CCCCC2)c2c(c1N)C(=O)c1c(cccc1)C2=O

InChI:

InChI=1/C22H24N2O4/c23-20-17(28-11-10-25)12-16(24-13-6-2-1-3-7-13)18-19(20)22(27)15-9-5-4-8-14(15)21(18)26/h4-5,8-9,12-13,24-25H,1-3,6-7,10-11,23H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.591 kcal/mol

Physical Properties
Molecular Weight: 380.444 g/mol	logS: -4.72132	SlogP: 3.1599	Reactive groups: 0

Topological Properties
Globularity: 0.0507838	Sterimol/B1: 3.1153	Sterimol/B2: 3.5137	Sterimol/B3: 3.79993
Sterimol/B4: 9.71006	Sterimol/L: 16.0838

Surface and Volume Properties
Accessible surface: 627.883	Positive charged surface: 454.021	Negative charged surface: 173.861	Volume: 360.625
Hydrophobic surface: 474.162	Hydrophilic surface: 153.721

Pharmacophoric Properties
Hydrogen bond donors: 3	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.