MMsINC Database Search


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MMsINC code: MMs01672111

Type: Ionized
Formula: C₂₀H₂₈N₃O₄+

SMILES:

o1c2c(nc1C1CC[NH+](CC1)CC(=O)NCCCC(OCC)=O)cccc2

InChI:

InChI=1/C20H27N3O4/c1-2-26-19(25)8-5-11-21-18(24)14-23-12-9-15(10-13-23)20-22-16-6-3-4-7-17(16)27-20/h3-4,6-7,15H,2,5,8-14H2,1H3,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.4023 kcal/mol

Physical Properties
Molecular Weight: 374.461 g/mol	logS: -3.17382	SlogP: 1.0496	Reactive groups: 1

Topological Properties
Globularity: 0.0292659	Sterimol/B1: 3.42172	Sterimol/B2: 3.45726	Sterimol/B3: 3.99791
Sterimol/B4: 6.80945	Sterimol/L: 23.6882

Surface and Volume Properties
Accessible surface: 720.281	Positive charged surface: 531.645	Negative charged surface: 188.636	Volume: 370.625
Hydrophobic surface: 558.395	Hydrophilic surface: 161.886

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01672110
ENAMINE-ZINC06552277