MMsINC Database Search


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MMsINC code: MMs02090586

Type: Neutral
Formula: C₂₁H₂₆N₂O₅

SMILES:

O(C(=O)c1c(-c2ccccc2)c([nH]c1C)C(=O)C(=O)NCCCOCC)CC

InChI:

InChI=1/C21H26N2O5/c1-4-27-13-9-12-22-20(25)19(24)18-17(15-10-7-6-8-11-15)16(14(3)23-18)21(26)28-5-2/h6-8,10-11,23H,4-5,9,12-13H2,1-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5433 kcal/mol

Physical Properties
Molecular Weight: 386.448 g/mol	logS: -4.57883	SlogP: 2.89232	Reactive groups: 0

Topological Properties
Globularity: 0.032999	Sterimol/B1: 3.28365	Sterimol/B2: 4.17787	Sterimol/B3: 6.08553
Sterimol/B4: 6.43604	Sterimol/L: 22.4498

Surface and Volume Properties
Accessible surface: 722.567	Positive charged surface: 496.664	Negative charged surface: 225.903	Volume: 377
Hydrophobic surface: 548.78	Hydrophilic surface: 173.787

Pharmacophoric Properties
Hydrogen bond donors: 2	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.