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PUBCHEM-ZINC06345116

MMsINC code: MMs03678611

Type: Ionized
Formula: C₂₃H₂₇ClN₃O₂+

SMILES:

Clc1cc(C[NH+]2CCC(CC2)C(=O)NCCc2c3c([nH]c2)cccc3)c(O)cc1

InChI:

InChI=1/C23H26ClN3O2/c24-19-5-6-22(28)18(13-19)15-27-11-8-16(9-12-27)23(29)25-10-7-17-14-26-21-4-2-1-3-20(17)21/h1-6,13-14,16,26,28H,7-12,15H2,(H,25,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.501 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 412.941 g/mol	logS: -4.20498	SlogP: 2.94707	Reactive groups: 0

Topological Properties
Globularity: 0.0822394	Sterimol/B1: 2.55407	Sterimol/B2: 4.53421	Sterimol/B3: 5.12149
Sterimol/B4: 7.06725	Sterimol/L: 21.4392

Surface and Volume Properties
Accessible surface: 707.666	Positive charged surface: 451.915	Negative charged surface: 250.738	Volume: 400.375
Hydrophobic surface: 579.377	Hydrophilic surface: 128.289

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs03678610
PUBCHEM-ZINC06345116