MMsINC Database Search


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MMsINC code: MMs02409790

Type: Neutral
Formula: C₂₀H₂₈N₂O₆

SMILES:

O(C(=O)C(Cc1c2cc(N(CCO)CCO)ccc2[nH]c1)C(OCC)=O)CC

InChI:

InChI=1/C20H28N2O6/c1-3-27-19(25)17(20(26)28-4-2)11-14-13-21-18-6-5-15(12-16(14)18)22(7-9-23)8-10-24/h5-6,12-13,17,21,23-24H,3-4,7-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8477 kcal/mol

Physical Properties
Molecular Weight: 392.452 g/mol	logS: -2.45938	SlogP: 1.24377	Reactive groups: 0

Topological Properties
Globularity: 0.16185	Sterimol/B1: 1.969	Sterimol/B2: 3.81581	Sterimol/B3: 7.27224
Sterimol/B4: 7.92276	Sterimol/L: 15.9811

Surface and Volume Properties
Accessible surface: 703.892	Positive charged surface: 524.397	Negative charged surface: 175.078	Volume: 380.625
Hydrophobic surface: 460.169	Hydrophilic surface: 243.723

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.