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MMsINC code: MMs01710584

Type: Ionized
Formula: C₂₀H₂₄Cl₂N₃O₂+

SMILES:

Clc1cc(NC(=O)C[NH+](CC(=O)NCc2ccc(Cl)cc2)CC)c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2439 kcal/mol

Physical Properties
Molecular Weight: 409.337 g/mol	logS: -5.3572	SlogP: 2.72792	Reactive groups: 0

Topological Properties
Globularity: 0.0740704	Sterimol/B1: 2.53386	Sterimol/B2: 4.01358	Sterimol/B3: 5.10443
Sterimol/B4: 10.139	Sterimol/L: 18.813

Surface and Volume Properties
Accessible surface: 726.782	Positive charged surface: 393.427	Negative charged surface: 333.355	Volume: 385.875
Hydrophobic surface: 623.664	Hydrophilic surface: 103.118

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01710583
ENAMINE-ZINC06882046