MMsINC Database Search


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MMsINC code: MMs02389224

Type: Ionized
Formula: C₂₄H₂₅ClN₃O+

SMILES:

Clc1cc2nc3c(cccc3)c(Nc3cc(C[NH+](CC)CC)c(O)cc3)c2cc1

InChI:

InChI=1/C24H24ClN3O/c1-3-28(4-2)15-16-13-18(10-12-23(16)29)26-24-19-7-5-6-8-21(19)27-22-14-17(25)9-11-20(22)24/h5-14,29H,3-4,15H2,1-2H3,(H,26,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5468 kcal/mol

Physical Properties
Molecular Weight: 406.937 g/mol	logS: -6.31424	SlogP: 5.1817	Reactive groups: 0

Topological Properties
Globularity: 0.0595709	Sterimol/B1: 3.95197	Sterimol/B2: 3.9622	Sterimol/B3: 3.97657
Sterimol/B4: 8.41538	Sterimol/L: 18.1443

Surface and Volume Properties
Accessible surface: 692.46	Positive charged surface: 416.154	Negative charged surface: 269.812	Volume: 401
Hydrophobic surface: 575.185	Hydrophilic surface: 117.275

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02389223
NCID-ZINC04522513