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MMsINC code: MMs02303034

Type: Ionized
Formula: C₂₁H₂₅ClN₃O+

SMILES:

Clc1cc2nccc(Nc3cc(C[NH2+]CC(C)C)c(OC)cc3)c2cc1

InChI:

InChI=1/C21H24ClN3O/c1-14(2)12-23-13-15-10-17(5-7-21(15)26-3)25-19-8-9-24-20-11-16(22)4-6-18(19)20/h4-11,14,23H,12-13H2,1-3H3,(H,24,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0035 kcal/mol

Physical Properties
Molecular Weight: 370.904 g/mol	logS: -4.82527	SlogP: 4.6262	Reactive groups: 0

Topological Properties
Globularity: 0.0605896	Sterimol/B1: 2.51689	Sterimol/B2: 3.83532	Sterimol/B3: 4.49734
Sterimol/B4: 6.98822	Sterimol/L: 20.5386

Surface and Volume Properties
Accessible surface: 667.459	Positive charged surface: 443.88	Negative charged surface: 217.523	Volume: 371.875
Hydrophobic surface: 578.365	Hydrophilic surface: 89.094

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:

MMs02303033
NCID-ZINC01666894