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MMsINC code: MMs03193273

Type: Neutral
Formula: C₂₃H₂₄ClN₃O₂

SMILES:

Clc1ccccc1-c1nc2c(cccc2C)c(c1)C(=O)NCCN1CCOCC1

InChI:

InChI=1/C23H24ClN3O2/c1-16-5-4-7-17-19(23(28)25-9-10-27-11-13-29-14-12-27)15-21(26-22(16)17)18-6-2-3-8-20(18)24/h2-8,15H,9-14H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.169 kcal/mol

Physical Properties
Molecular Weight: 409.917 g/mol	logS: -5.59886	SlogP: 3.92562	Reactive groups: 0

Topological Properties
Globularity: 0.0339254	Sterimol/B1: 3.17782	Sterimol/B2: 3.9778	Sterimol/B3: 4.69172
Sterimol/B4: 9.40089	Sterimol/L: 17.4655

Surface and Volume Properties
Accessible surface: 687.704	Positive charged surface: 446.325	Negative charged surface: 232.905	Volume: 385.625
Hydrophobic surface: 628.148	Hydrophilic surface: 59.556

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

MMs03193274
PUBCHEM-ZINC05048788