MMsINC Database Search


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MMsINC code: MMs01995612

Type: Ionized
Formula: C₂₄H₂₆N₃O₄+

SMILES:

O1CCOc2c1cc1c(ncc(C(=O)c3ccc(OC)cc3)c1N1CC[NH+](CC1)C)c2

InChI:

InChI=1/C24H25N3O4/c1-26-7-9-27(10-8-26)23-18-13-21-22(31-12-11-30-21)14-20(18)25-15-19(23)24(28)16-3-5-17(29-2)6-4-16/h3-6,13-15H,7-12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.109 kcal/mol

Physical Properties
Molecular Weight: 420.489 g/mol	logS: -4.29596	SlogP: 1.5803	Reactive groups: 0

Topological Properties
Globularity: 0.179661	Sterimol/B1: 2.18491	Sterimol/B2: 4.0553	Sterimol/B3: 5.73249
Sterimol/B4: 10.0947	Sterimol/L: 17.2955

Surface and Volume Properties
Accessible surface: 674.41	Positive charged surface: 533.851	Negative charged surface: 136.831	Volume: 405
Hydrophobic surface: 544.874	Hydrophilic surface: 129.536

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

search links for this molecule:

Parent related molecule:

MMs01995611
IFLAB-ZINC02699172