MMsINC Database Search


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MMsINC code: MMs02348560

Type: Ionized
Formula: C₂₁H₂₅ClN₃O+

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9597 kcal/mol

Physical Properties
Molecular Weight: 370.904 g/mol	logS: -4.87989	SlogP: 4.3315	Reactive groups: 0

Topological Properties
Globularity: 0.0919797	Sterimol/B1: 2.02145	Sterimol/B2: 3.74042	Sterimol/B3: 5.44419
Sterimol/B4: 8.04673	Sterimol/L: 19.675

Surface and Volume Properties
Accessible surface: 656.328	Positive charged surface: 435.168	Negative charged surface: 216.03	Volume: 373.75
Hydrophobic surface: 569.779	Hydrophilic surface: 86.549

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:

MMs02348559
NCID-ZINC01724568