MMsINC Database Search


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MMsINC code: MMs00542867

Type: Ionized
Formula: C₂₁H₂₂ClN₂O₃+

SMILES:

Clc1ccc(cc1)C(=O)C=1C(N(CC[NH+](C)C)C(=O)C=1O)c1ccccc1

InChI:

InChI=1/C21H21ClN2O3/c1-23(2)12-13-24-18(14-6-4-3-5-7-14)17(20(26)21(24)27)19(25)15-8-10-16(22)11-9-15/h3-11,18,26H,12-13H2,1-2H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6078 kcal/mol

Physical Properties
Molecular Weight: 385.871 g/mol	logS: -4.47039	SlogP: 2.1583	Reactive groups: 1

Topological Properties
Globularity: 0.315128	Sterimol/B1: 3.97939	Sterimol/B2: 5.54218	Sterimol/B3: 5.79277
Sterimol/B4: 7.54863	Sterimol/L: 14.7522

Surface and Volume Properties
Accessible surface: 638.323	Positive charged surface: 390.591	Negative charged surface: 247.732	Volume: 368.75
Hydrophobic surface: 471.883	Hydrophilic surface: 166.44

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs00542862
CHEMBLOCK-ZINC04125606