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MMsINC code: MMs01287285

Type: Neutral
Formula: C₂₃H₂₄ClN₃O₂

SMILES:

Clc1ccccc1-c1nc2c(cccc2)c(c1)C(=O)NCCCN1CCOCC1

InChI:

InChI=1/C23H24ClN3O2/c24-20-8-3-1-7-18(20)22-16-19(17-6-2-4-9-21(17)26-22)23(28)25-10-5-11-27-12-14-29-15-13-27/h1-4,6-9,16H,5,10-15H2,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.265 kcal/mol

Physical Properties
Molecular Weight: 409.917 g/mol	logS: -5.64016	SlogP: 4.0073	Reactive groups: 0

Topological Properties
Globularity: 0.0301251	Sterimol/B1: 2.56309	Sterimol/B2: 3.25129	Sterimol/B3: 3.91577
Sterimol/B4: 11.6498	Sterimol/L: 18.1436

Surface and Volume Properties
Accessible surface: 705.127	Positive charged surface: 454.002	Negative charged surface: 241.807	Volume: 387.125
Hydrophobic surface: 642.505	Hydrophilic surface: 62.622

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01287286
ENAMINE-ZINC02752942