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CHEMBLOCK-ZINC04125606

MMsINC code: MMs00542869

Type: Ionized
Formula: C₂₁H₂₂ClN₂O₃+

SMILES:

Clc1ccc(cc1)/C(/O)=C\1/C(N(CC[NH+](C)C)C(=O)C/1=O)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/h3-11,18,25H,12-13H2,1-2H3/p+1/b19-17-/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2828 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 385.871 g/mol	logS: -4.47039	SlogP: 2.0017	Reactive groups: 1

Topological Properties
Globularity: 0.294945	Sterimol/B1: 4.29606	Sterimol/B2: 5.2848	Sterimol/B3: 5.54882
Sterimol/B4: 7.34833	Sterimol/L: 14.6617

Surface and Volume Properties
Accessible surface: 630.496	Positive charged surface: 388.468	Negative charged surface: 242.028	Volume: 368
Hydrophobic surface: 456.16	Hydrophilic surface: 174.336

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

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Parent related molecule:

MMs00542862
CHEMBLOCK-ZINC04125606