MMsINC Database Search


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MMsINC code: MMs02366918

Type: Ionized
Formula: C₂₄H₃₁N₂O₃+

SMILES:

o1nc(c(-c2ccccc2OCC[NH+](CC)CC)c1CC)-c1ccc(OC)cc1

InChI:

InChI=1/C24H30N2O3/c1-5-21-23(24(25-29-21)18-12-14-19(27-4)15-13-18)20-10-8-9-11-22(20)28-17-16-26(6-2)7-3/h8-15H,5-7,16-17H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8625 kcal/mol

Physical Properties
Molecular Weight: 395.523 g/mol	logS: -5.99663	SlogP: 3.88307	Reactive groups: 0

Topological Properties
Globularity: 0.308454	Sterimol/B1: 3.40212	Sterimol/B2: 4.64183	Sterimol/B3: 6.67314
Sterimol/B4: 7.13488	Sterimol/L: 16.3283

Surface and Volume Properties
Accessible surface: 657.023	Positive charged surface: 473.41	Negative charged surface: 183.613	Volume: 417.25
Hydrophobic surface: 574.812	Hydrophilic surface: 82.211

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs02366917
NCID-ZINC01760381