MMsINC Database Search


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MMsINC code: MMs00376101

Type: Ionized
Formula: C₂₀H₂₆N₃O₂+

SMILES:

O(Cc1ccccc1)c1ccc(NC(=O)CN2CC[NH+](CC2)C)cc1

InChI:

InChI=1/C20H25N3O2/c1-22-11-13-23(14-12-22)15-20(24)21-18-7-9-19(10-8-18)25-16-17-5-3-2-4-6-17/h2-10H,11-16H2,1H3,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.91 kcal/mol

Physical Properties
Molecular Weight: 340.447 g/mol	logS: -3.32548	SlogP: 1.3008	Reactive groups: 0

Topological Properties
Globularity: 0.0271361	Sterimol/B1: 2.31372	Sterimol/B2: 3.23328	Sterimol/B3: 3.44026
Sterimol/B4: 5.73227	Sterimol/L: 22.3687

Surface and Volume Properties
Accessible surface: 667.094	Positive charged surface: 485.878	Negative charged surface: 181.216	Volume: 353.125
Hydrophobic surface: 568.188	Hydrophilic surface: 98.906

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:

MMs00376100
ASINEX-ZINC04833322