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MAYBRIDGE-ZINC04324737

MMsINC code: MMs02166857

Type: Ionized
Formula: C₂₁H₂₈N₃O₃+

SMILES:

O=C1NCCN1CC[NH+](CC(O)c1ccccc1)CC(O)c1ccccc1

InChI:

InChI=1/C21H27N3O3/c25-19(17-7-3-1-4-8-17)15-23(13-14-24-12-11-22-21(24)27)16-20(26)18-9-5-2-6-10-18/h1-10,19-20,25-26H,11-16H2,(H,22,27)/p+1/t19-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.947 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 370.473 g/mol	logS: -2.6514	SlogP: 0.5547	Reactive groups: 0

Topological Properties
Globularity: 0.0712812	Sterimol/B1: 2.41917	Sterimol/B2: 3.10368	Sterimol/B3: 3.71976
Sterimol/B4: 12.9288	Sterimol/L: 16.2191

Surface and Volume Properties
Accessible surface: 673.098	Positive charged surface: 471.993	Negative charged surface: 201.105	Volume: 377.25
Hydrophobic surface: 536.193	Hydrophilic surface: 136.905

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02166856
MAYBRIDGE-ZINC04324737