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MMsINC code: MMs02498002

Type: Ionized
Formula: C₂₂H₂₉ClN₃O+

SMILES:

ClCC[NH+](CCCCNc1c2cc(OC)ccc2nc2c1cccc2)CC

InChI:

InChI=1/C22H28ClN3O/c1-3-26(15-12-23)14-7-6-13-24-22-18-8-4-5-9-20(18)25-21-11-10-17(27-2)16-19(21)22/h4-5,8-11,16H,3,6-7,12-15H2,1-2H3,(H,24,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.925 kcal/mol

Physical Properties
Molecular Weight: 386.947 g/mol	logS: -5.03647	SlogP: 3.7323	Reactive groups: 1

Topological Properties
Globularity: 0.0452393	Sterimol/B1: 2.29738	Sterimol/B2: 4.90098	Sterimol/B3: 4.97591
Sterimol/B4: 9.62426	Sterimol/L: 17.9166

Surface and Volume Properties
Accessible surface: 710.753	Positive charged surface: 476.652	Negative charged surface: 225.444	Volume: 395.625
Hydrophobic surface: 550.723	Hydrophilic surface: 160.03

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:

MMs02498001
NCID-ZINC05807690