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CHEMBLOCK-ZINC04149493

MMsINC code: MMs00544034

Type: Ionized
Formula: C₂₃H₂₆ClN₂O₃+

SMILES:

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

InChI:

InChI=1/C23H25ClN2O3/c1-3-25(4-2)14-15-26-20(16-8-6-5-7-9-16)19(22(28)23(26)29)21(27)17-10-12-18(24)13-11-17/h5-13,20,28H,3-4,14-15H2,1-2H3/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0216 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 413.925 g/mol	logS: -5.12481	SlogP: 2.9385	Reactive groups: 1

Topological Properties
Globularity: 0.243799	Sterimol/B1: 3.59603	Sterimol/B2: 4.34121	Sterimol/B3: 6.94699
Sterimol/B4: 8.21659	Sterimol/L: 15.8207

Surface and Volume Properties
Accessible surface: 686.702	Positive charged surface: 404.342	Negative charged surface: 282.36	Volume: 402.125
Hydrophobic surface: 525.505	Hydrophilic surface: 161.197

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:

MMs00544028
CHEMBLOCK-ZINC04149493