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MMsINC code: MMs00657963

Type: Ionized
Formula: C₂₀H₂₄Cl₂N₃O₂+

SMILES:

Clc1cc(NC(=O)c2cc(Cl)c(OCC)cc2)ccc1N1CC[NH+](CC1)C

InChI:

InChI=1/C20H23Cl2N3O2/c1-3-27-19-7-4-14(12-17(19)22)20(26)23-15-5-6-18(16(21)13-15)25-10-8-24(2)9-11-25/h4-7,12-13H,3,8-11H2,1-2H3,(H,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.643 kcal/mol

Physical Properties
Molecular Weight: 409.337 g/mol	logS: -5.15079	SlogP: 2.9791	Reactive groups: 0

Topological Properties
Globularity: 0.0180538	Sterimol/B1: 3.30694	Sterimol/B2: 3.57039	Sterimol/B3: 4.50916
Sterimol/B4: 4.60335	Sterimol/L: 22.8117

Surface and Volume Properties
Accessible surface: 684.328	Positive charged surface: 447.122	Negative charged surface: 237.205	Volume: 382.5
Hydrophobic surface: 565.55	Hydrophilic surface: 118.778

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:

MMs00657962
CHEMBRIDGE-ZINC01070054