MMsINC Database Search


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MMsINC code: MMs02909684

Type: Neutral
Formula: C₂₄H₂₅N₂O₄+

SMILES:

O1CCOc2c1cc(cc2)-c1[n+]2c(n(c1)-c1cc3OCCOc3cc1)CCCCC2

InChI:

InChI=1/C24H25N2O4/c1-2-4-24-25(9-3-1)19(17-5-7-20-22(14-17)29-12-10-27-20)16-26(24)18-6-8-21-23(15-18)30-13-11-28-21/h5-8,14-16H,1-4,9-13H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.154 kcal/mol

Physical Properties
Molecular Weight: 405.474 g/mol	logS: -5.09197	SlogP: 3.96697	Reactive groups: 0

Topological Properties
Globularity: 0.0443219	Sterimol/B1: 2.58633	Sterimol/B2: 3.04839	Sterimol/B3: 4.19873
Sterimol/B4: 8.80151	Sterimol/L: 19.2592

Surface and Volume Properties
Accessible surface: 660.163	Positive charged surface: 503.679	Negative charged surface: 156.484	Volume: 385
Hydrophobic surface: 595.26	Hydrophilic surface: 64.903

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 2
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.