MMsINC Database Search


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MMsINC code: MMs01421145

Type: Neutral
Formula: C₂₁H₂₄N₂O₅

SMILES:

O(CC)c1ccc(cc1)C(OCC(=O)N(CC(=O)Nc1ccc(cc1)C)C)=O

InChI:

InChI=1/C21H24N2O5/c1-4-27-18-11-7-16(8-12-18)21(26)28-14-20(25)23(3)13-19(24)22-17-9-5-15(2)6-10-17/h5-12H,4,13-14H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.789 kcal/mol

Physical Properties
Molecular Weight: 384.432 g/mol	logS: -4.68113	SlogP: 2.64762	Reactive groups: 0

Topological Properties
Globularity: 0.0499342	Sterimol/B1: 2.83767	Sterimol/B2: 3.42864	Sterimol/B3: 4.42803
Sterimol/B4: 9.23712	Sterimol/L: 21.1808

Surface and Volume Properties
Accessible surface: 719.508	Positive charged surface: 473.544	Negative charged surface: 245.965	Volume: 374.875
Hydrophobic surface: 576.617	Hydrophilic surface: 142.891

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.