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MMsINC code: MMs00016270

Type: Ionized
Formula: C₂₁H₂₆Cl₂N₃O+

SMILES:

Clc1cc2nc3c(cc(OC)cc3)c(NCCC[NH+](CCCl)CC)c2cc1

InChI:

InChI=1/C21H25Cl2N3O/c1-3-26(12-9-22)11-4-10-24-21-17-7-5-15(23)13-20(17)25-19-8-6-16(27-2)14-18(19)21/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,24,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.29 kcal/mol

Physical Properties
Molecular Weight: 407.365 g/mol	logS: -5.56899	SlogP: 3.9956	Reactive groups: 1

Topological Properties
Globularity: 0.0804414	Sterimol/B1: 2.26122	Sterimol/B2: 7.11484	Sterimol/B3: 7.61415
Sterimol/B4: 7.80051	Sterimol/L: 15.5666

Surface and Volume Properties
Accessible surface: 712.567	Positive charged surface: 429.875	Negative charged surface: 272.859	Volume: 391.625
Hydrophobic surface: 549.053	Hydrophilic surface: 163.514

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

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Parent related molecule:

MMs00016269
ACROSORGANICS-ZINC03875975