MMsINC Database Search


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MMsINC code: MMs01361970

Type: Neutral
Formula: C₂₂H₂₄N₂O₄

SMILES:

O(CC)c1ccc(NC(=O)COC(=O)CCCc2c3c([nH]c2)cccc3)cc1

InChI:

InChI=1/C22H24N2O4/c1-2-27-18-12-10-17(11-13-18)24-21(25)15-28-22(26)9-5-6-16-14-23-20-8-4-3-7-19(16)20/h3-4,7-8,10-14,23H,2,5-6,9,15H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.167 kcal/mol

Physical Properties
Molecular Weight: 380.444 g/mol	logS: -4.57569	SlogP: 4.07117	Reactive groups: 1

Topological Properties
Globularity: 0.0246674	Sterimol/B1: 2.81146	Sterimol/B2: 4.42493	Sterimol/B3: 4.6279
Sterimol/B4: 4.78455	Sterimol/L: 24.7589

Surface and Volume Properties
Accessible surface: 716.176	Positive charged surface: 466.679	Negative charged surface: 246.002	Volume: 372.75
Hydrophobic surface: 551.508	Hydrophilic surface: 164.668

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.