MMsINC Database Search


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MMsINC code: MMs00369415

Type: Ionized
Formula: C₂₀H₂₁ClN₃O₃+

SMILES:

Clc1ccc(cc1)C(=O)C1C(N(CC[NH+](C)C)C(=O)C1=O)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/h3-10,16-17H,11-12H2,1-2H3/p+1/t16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2453 kcal/mol

Physical Properties
Molecular Weight: 386.859 g/mol	logS: -3.11059	SlogP: 0.9265	Reactive groups: 0

Topological Properties
Globularity: 0.138475	Sterimol/B1: 2.37125	Sterimol/B2: 3.25842	Sterimol/B3: 5.98209
Sterimol/B4: 9.12435	Sterimol/L: 17.816

Surface and Volume Properties
Accessible surface: 645.77	Positive charged surface: 403.805	Negative charged surface: 241.964	Volume: 361.25
Hydrophobic surface: 481.519	Hydrophilic surface: 164.251

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs00369410
ASINEX-ZINC04755558