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MMsINC code: MMs00816909

Type: Neutral
Formula: C₂₁H₂₃ClN₂O₂

SMILES:

Clc1cc(C(=O)c2ccccc2)c(NC(=O)CN2CCCCCC2)cc1

InChI:

InChI=1/C21H23ClN2O2/c22-17-10-11-19(18(14-17)21(26)16-8-4-3-5-9-16)23-20(25)15-24-12-6-1-2-7-13-24/h3-5,8-11,14H,1-2,6-7,12-13,15H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.761 kcal/mol

Physical Properties
Molecular Weight: 370.88 g/mol	logS: -5.24788	SlogP: 4.3855	Reactive groups: 0

Topological Properties
Globularity: 0.0991344	Sterimol/B1: 2.43278	Sterimol/B2: 2.87094	Sterimol/B3: 4.85723
Sterimol/B4: 10.076	Sterimol/L: 14.4386

Surface and Volume Properties
Accessible surface: 622.854	Positive charged surface: 369.72	Negative charged surface: 253.134	Volume: 355.375
Hydrophobic surface: 569.553	Hydrophilic surface: 53.301

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00816910
CHEMBRIDGE-ZINC04978096