MMsINC Database Search


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MMsINC code: MMs00369416

Type: Ionized
Formula: C₂₀H₂₁ClN₃O₃+

SMILES:

Clc1ccc(cc1)C(=O)C=1C(N(CC[NH+](C)C)C(=O)C=1O)c1ccncc1

InChI:

InChI=1/C20H20ClN3O3/c1-23(2)11-12-24-17(13-7-9-22-10-8-13)16(19(26)20(24)27)18(25)14-3-5-15(21)6-4-14/h3-10,17,26H,11-12H2,1-2H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5986 kcal/mol

Physical Properties
Molecular Weight: 386.859 g/mol	logS: -3.21225	SlogP: 1.5533	Reactive groups: 1

Topological Properties
Globularity: 0.275889	Sterimol/B1: 3.43231	Sterimol/B2: 5.62432	Sterimol/B3: 6.67913
Sterimol/B4: 7.27868	Sterimol/L: 14.6809

Surface and Volume Properties
Accessible surface: 644.948	Positive charged surface: 420.483	Negative charged surface: 224.464	Volume: 363.5
Hydrophobic surface: 462.408	Hydrophilic surface: 182.54

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs00369410
ASINEX-ZINC04755558