MMsINC Database Search


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MMsINC code: MMs02292266

Type: Neutral
Formula: C₂₁H₂₅ClN₃O+

SMILES:

Clc1cc2nccc(Nc3cc(C[N+](CC)(CC)C)c(O)cc3)c2cc1

InChI:

InChI=1/C21H24ClN3O/c1-4-25(3,5-2)14-15-12-17(7-9-21(15)26)24-19-10-11-23-20-13-16(22)6-8-18(19)20/h6-13H,4-5,14H2,1-3H3,(H-,23,24,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.403 kcal/mol

Physical Properties
Molecular Weight: 370.904 g/mol	logS: -4.36157	SlogP: 5.5902	Reactive groups: 0

Topological Properties
Globularity: 0.0812602	Sterimol/B1: 2.16034	Sterimol/B2: 2.92256	Sterimol/B3: 4.54066
Sterimol/B4: 7.06901	Sterimol/L: 18.0682

Surface and Volume Properties
Accessible surface: 609.547	Positive charged surface: 385.985	Negative charged surface: 218.114	Volume: 357.625
Hydrophobic surface: 483.407	Hydrophilic surface: 126.14

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

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Ions/Tautomers related molecules: no related molecules available.