MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02711245

Type: Ionized
Formula: C₂₁H₂₃ClN₃O₂+

SMILES:

Clc1cc2[n+]([O-])cc3c4cc(OC)ccc4n(c3c2cc1)CCC[NH+](C)C

InChI:

InChI=1/C21H22ClN3O2/c1-23(2)9-4-10-24-19-8-6-15(27-3)12-17(19)18-13-25(26)20-11-14(22)5-7-16(20)21(18)24/h5-8,11-13H,4,9-10H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2982 kcal/mol

Physical Properties
Molecular Weight: 384.887 g/mol	logS: -5.19724	SlogP: 3.0441	Reactive groups: 0

Topological Properties
Globularity: 0.057723	Sterimol/B1: 2.28549	Sterimol/B2: 4.51823	Sterimol/B3: 4.64245
Sterimol/B4: 9.17128	Sterimol/L: 15.5592

Surface and Volume Properties
Accessible surface: 632.966	Positive charged surface: 396.515	Negative charged surface: 221.688	Volume: 369.875
Hydrophobic surface: 533.619	Hydrophilic surface: 99.347

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02711244
PUBCHEM-ZINC00597051