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MMsINC code: MMs02090736

Type: Neutral
Formula: C₂₀H₂₄N₂O₅

SMILES:

O(C(=O)c1c(-c2ccc(cc2)C)c([nH]c1C)C(=O)C(=O)NCCCO)CC

InChI:

InChI=1/C20H24N2O5/c1-4-27-20(26)15-13(3)22-17(18(24)19(25)21-10-5-11-23)16(15)14-8-6-12(2)7-9-14/h6-9,22-23H,4-5,10-11H2,1-3H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9525 kcal/mol

Physical Properties
Molecular Weight: 372.421 g/mol	logS: -4.38036	SlogP: 2.15654	Reactive groups: 0

Topological Properties
Globularity: 0.0489253	Sterimol/B1: 2.11585	Sterimol/B2: 4.44992	Sterimol/B3: 5.1281
Sterimol/B4: 8.85257	Sterimol/L: 19.7073

Surface and Volume Properties
Accessible surface: 679.697	Positive charged surface: 462.034	Negative charged surface: 217.663	Volume: 360.25
Hydrophobic surface: 485.082	Hydrophilic surface: 194.615

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.