MMsINC Database Search


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MMsINC code: MMs02240320

Type: Neutral
Formula: C₂₄H₂₆NO₄+

SMILES:

O(C)c1cc2c(cc1OC)cc1[n+](ccc3cc(OC)c(OC)cc13)c2CCC

InChI:

InChI=1/C24H26NO4/c1-6-7-19-18-14-24(29-5)22(27-3)12-16(18)10-20-17-13-23(28-4)21(26-2)11-15(17)8-9-25(19)20/h8-14H,6-7H2,1-5H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=175.587 kcal/mol

Physical Properties
Molecular Weight: 392.475 g/mol	logS: -6.41772	SlogP: 4.71857	Reactive groups: 0

Topological Properties
Globularity: 0.0237822	Sterimol/B1: 2.12782	Sterimol/B2: 2.4631	Sterimol/B3: 3.52565
Sterimol/B4: 11.5771	Sterimol/L: 18.2009

Surface and Volume Properties
Accessible surface: 665.282	Positive charged surface: 511.731	Negative charged surface: 134.336	Volume: 383.75
Hydrophobic surface: 590.498	Hydrophilic surface: 74.784

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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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Ions/Tautomers related molecules: no related molecules available.