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MMsINC code: MMs03460147

Type: Neutral
Formula: C₂₂H₂₆ClN₃O₂

SMILES:

Clc1cc2nc3c(cc(OC)cc3)c(NCCCCCC(=O)N(C)C)c2cc1

InChI:

InChI=1/C22H26ClN3O2/c1-26(2)21(27)7-5-4-6-12-24-22-17-10-8-15(23)13-20(17)25-19-11-9-16(28-3)14-18(19)22/h8-11,13-14H,4-7,12H2,1-3H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.266 kcal/mol

Physical Properties
Molecular Weight: 399.922 g/mol	logS: -4.95504	SlogP: 5.1105	Reactive groups: 0

Topological Properties
Globularity: 0.0432547	Sterimol/B1: 2.93592	Sterimol/B2: 4.10555	Sterimol/B3: 6.94822
Sterimol/B4: 8.70001	Sterimol/L: 18.4956

Surface and Volume Properties
Accessible surface: 703.233	Positive charged surface: 490.007	Negative charged surface: 205.094	Volume: 390.125
Hydrophobic surface: 618.952	Hydrophilic surface: 84.281

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.