MMsINC Database Search


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MMsINC code: MMs00809776

Type: Ionized
Formula: C₂₄H₂₅ClN₃O+

SMILES:

Clc1ccccc1NC(=O)N1CC[NH+](CC1)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H24ClN3O/c25-21-13-7-8-14-22(21)26-24(29)28-17-15-27(16-18-28)23(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-14,23H,15-18H2,(H,26,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2678 kcal/mol

Physical Properties
Molecular Weight: 406.937 g/mol	logS: -5.61463	SlogP: 3.9575	Reactive groups: 0

Topological Properties
Globularity: 0.075156	Sterimol/B1: 2.27329	Sterimol/B2: 3.58173	Sterimol/B3: 4.11381
Sterimol/B4: 9.5383	Sterimol/L: 18.1209

Surface and Volume Properties
Accessible surface: 686.423	Positive charged surface: 403.929	Negative charged surface: 282.494	Volume: 404.75
Hydrophobic surface: 641.424	Hydrophilic surface: 44.999

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00809775
CHEMBRIDGE-ZINC04902123