MMsINC Database Search


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MMsINC code: MMs03714531

Type: Neutral
Formula: C₂₆H₃₄NO₄+

SMILES:

O(CC)c1cc(ccc1OCC)Cc1[n+](C)c(cc2c1cc(OCC)c(OCC)c2)C

InChI:

InChI=1/C26H34NO4/c1-7-28-23-12-11-19(15-24(23)29-8-2)14-22-21-17-26(31-10-4)25(30-9-3)16-20(21)13-18(5)27(22)6/h11-13,15-17H,7-10,14H2,1-6H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.48 kcal/mol

Physical Properties
Molecular Weight: 424.561 g/mol	logS: -5.65384	SlogP: 5.51749	Reactive groups: 0

Topological Properties
Globularity: 0.15688	Sterimol/B1: 2.47658	Sterimol/B2: 5.39127	Sterimol/B3: 6.2371
Sterimol/B4: 8.5617	Sterimol/L: 18.51

Surface and Volume Properties
Accessible surface: 741.574	Positive charged surface: 540.395	Negative charged surface: 192.244	Volume: 437.875
Hydrophobic surface: 601.354	Hydrophilic surface: 140.22

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.