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MMsINC code: MMs03332267

Type: Ionized
Formula: C₂₁H₂₆Cl₂N₃O+

SMILES:

ClCC[NH+](CCCNc1c2c(nc3c1cccc3)c(OC)ccc2)CCCl

InChI:

InChI=1/C21H25Cl2N3O/c1-27-19-9-4-7-17-20(16-6-2-3-8-18(16)25-21(17)19)24-12-5-13-26(14-10-22)15-11-23/h2-4,6-9H,5,10-15H2,1H3,(H,24,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.727 kcal/mol

Physical Properties
Molecular Weight: 407.365 g/mol	logS: -5.27277	SlogP: 3.5611	Reactive groups: 1

Topological Properties
Globularity: 0.0419119	Sterimol/B1: 3.34484	Sterimol/B2: 3.58929	Sterimol/B3: 3.89853
Sterimol/B4: 9.16861	Sterimol/L: 18.2402

Surface and Volume Properties
Accessible surface: 714.937	Positive charged surface: 434.592	Negative charged surface: 270.876	Volume: 393.5
Hydrophobic surface: 508.859	Hydrophilic surface: 206.078

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:

MMs03332266
PUBCHEM-ZINC05640669