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MMsINC code: MMs01684824

Type: Ionized
Formula: C₂₃H₂₇ClN₃O₂+

SMILES:

Clc1ccc(cc1)C(=O)NCCC(=O)N1CC[NH+](CC1)C\C=C\c1ccccc1

InChI:

InChI=1/C23H26ClN3O2/c24-21-10-8-20(9-11-21)23(29)25-13-12-22(28)27-17-15-26(16-18-27)14-4-7-19-5-2-1-3-6-19/h1-11H,12-18H2,(H,25,29)/p+1/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9847 kcal/mol

Physical Properties
Molecular Weight: 412.941 g/mol	logS: -4.50986	SlogP: 1.9004	Reactive groups: 0

Topological Properties
Globularity: 0.0389368	Sterimol/B1: 2.92713	Sterimol/B2: 2.94238	Sterimol/B3: 4.44323
Sterimol/B4: 8.84958	Sterimol/L: 22.6654

Surface and Volume Properties
Accessible surface: 744.563	Positive charged surface: 463.104	Negative charged surface: 281.459	Volume: 410
Hydrophobic surface: 634.059	Hydrophilic surface: 110.504

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs01684823
ENAMINE-ZINC06605719