MMsINC Database Search


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MMsINC code: MMs00820003

Type: Ionized
Formula: C₂₄H₃₆N₂O₅+2

SMILES:

O(C)c1c(OC)c(OC)ccc1C[NH+]1CC[NH+](CC1)CCOCCOc1ccccc1

InChI:

InChI=1/C24H34N2O5/c1-27-22-10-9-20(23(28-2)24(22)29-3)19-26-13-11-25(12-14-26)15-16-30-17-18-31-21-7-5-4-6-8-21/h4-10H,11-19H2,1-3H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.326 kcal/mol

Physical Properties
Molecular Weight: 432.561 g/mol	logS: -3.39278	SlogP: 0.3578	Reactive groups: 0

Topological Properties
Globularity: 0.10454	Sterimol/B1: 3.07238	Sterimol/B2: 3.52814	Sterimol/B3: 5.81796
Sterimol/B4: 8.62525	Sterimol/L: 18.4265

Surface and Volume Properties
Accessible surface: 779.954	Positive charged surface: 656.642	Negative charged surface: 123.312	Volume: 446
Hydrophobic surface: 737.322	Hydrophilic surface: 42.632

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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

search links for this molecule:

Parent related molecule:

MMs00820002
CHEMBRIDGE-ZINC04986354