MMsINC Database Search


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MMsINC code: MMs00361801

Type: Ionized
Formula: C₂₂H₂₉N₂O₅+

SMILES:

O(C)c1c(OC)cc(cc1OC)C[NH+]1CCN(CC1)C(=O)c1cc(OC)ccc1

InChI:

InChI=1/C22H28N2O5/c1-26-18-7-5-6-17(14-18)22(25)24-10-8-23(9-11-24)15-16-12-19(27-2)21(29-4)20(13-16)28-3/h5-7,12-14H,8-11,15H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.127 kcal/mol

Physical Properties
Molecular Weight: 401.483 g/mol	logS: -3.41678	SlogP: 1.5283	Reactive groups: 0

Topological Properties
Globularity: 0.0378058	Sterimol/B1: 3.62941	Sterimol/B2: 3.71933	Sterimol/B3: 3.97469
Sterimol/B4: 7.7081	Sterimol/L: 20.4184

Surface and Volume Properties
Accessible surface: 719.183	Positive charged surface: 593.898	Negative charged surface: 125.285	Volume: 399.625
Hydrophobic surface: 637.377	Hydrophilic surface: 81.806

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00361800
ASINEX-ZINC04700820