MMsINC Database Search


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MMsINC code: MMs00140467

Type: Ionized
Formula: C₂₀H₂₃ClN₃O+

SMILES:

Clc1cc2nccc(Nc3cc(C[NH+](CC)CC)c(O)cc3)c2cc1

InChI:

InChI=1/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6107 kcal/mol

Physical Properties
Molecular Weight: 356.877 g/mol	logS: -4.46756	SlogP: 4.0285	Reactive groups: 0

Topological Properties
Globularity: 0.0405959	Sterimol/B1: 3.3168	Sterimol/B2: 3.4377	Sterimol/B3: 4.68443
Sterimol/B4: 5.21391	Sterimol/L: 19.2453

Surface and Volume Properties
Accessible surface: 627.112	Positive charged surface: 394.999	Negative charged surface: 226.776	Volume: 353.875
Hydrophobic surface: 510.876	Hydrophilic surface: 116.236

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs00140466
ASINEX-ZINC00608172