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MMsINC code: MMs00887419

Type: Neutral
Formula: C₂₃H₂₄ClN₃O₂

SMILES:

Clc1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NCCCN1CCOCC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.736 kcal/mol

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

Topological Properties
Globularity: 0.0168908	Sterimol/B1: 2.56197	Sterimol/B2: 3.17098	Sterimol/B3: 3.18199
Sterimol/B4: 12.8597	Sterimol/L: 18.1287

Surface and Volume Properties
Accessible surface: 705.755	Positive charged surface: 436.671	Negative charged surface: 258.013	Volume: 391
Hydrophobic surface: 638.847	Hydrophilic surface: 66.908

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

MMs00887420
CHEMDIV-ZINC02744313