MMsINC Database Search


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MMsINC code: MMs02302260

Type: Neutral
Formula: C₂₅H₃₂NO₄+

SMILES:

O(CC)c1cc(ccc1OCC)Cc1[n+](ccc2c1cc(OCC)c(OCC)c2)C

InChI:

InChI=1/C25H32NO4/c1-6-27-22-11-10-18(15-23(22)28-7-2)14-21-20-17-25(30-9-4)24(29-8-3)16-19(20)12-13-26(21)5/h10-13,15-17H,6-9,14H2,1-5H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.919 kcal/mol

Physical Properties
Molecular Weight: 410.534 g/mol	logS: -5.34045	SlogP: 5.20907	Reactive groups: 0

Topological Properties
Globularity: 0.154953	Sterimol/B1: 2.45412	Sterimol/B2: 5.24919	Sterimol/B3: 6.39618
Sterimol/B4: 7.84036	Sterimol/L: 18.4167

Surface and Volume Properties
Accessible surface: 716.998	Positive charged surface: 535.611	Negative charged surface: 172.082	Volume: 419.25
Hydrophobic surface: 567.029	Hydrophilic surface: 149.969

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.