MMsINC Database Search


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MMsINC code: MMs02509068

Type: Ionized
Formula: C₂₀H₂₅ClN₃O+

SMILES:

ClCC[NH+](CCCNc1c2cc(OC)ccc2nc2c1cccc2)C

InChI:

InChI=1/C20H24ClN3O/c1-24(13-10-21)12-5-11-22-20-16-6-3-4-7-18(16)23-19-9-8-15(25-2)14-17(19)20/h3-4,6-9,14H,5,10-13H2,1-2H3,(H,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8663 kcal/mol

Physical Properties
Molecular Weight: 358.893 g/mol	logS: -4.50749	SlogP: 2.9521	Reactive groups: 1

Topological Properties
Globularity: 0.0423588	Sterimol/B1: 2.24989	Sterimol/B2: 4.7474	Sterimol/B3: 5.5101
Sterimol/B4: 8.87631	Sterimol/L: 17.1005

Surface and Volume Properties
Accessible surface: 658.352	Positive charged surface: 447.038	Negative charged surface: 201.062	Volume: 360
Hydrophobic surface: 496.168	Hydrophilic surface: 162.184

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:

MMs02509067
NCID-ZINC05882757