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MMsINC code: MMs02250550

Type: Neutral
Formula: C₂₁H₂₂ClN₃O

SMILES:

Clc1cc2nccc(Nc3cc(CN4CCCCC4)c(O)cc3)c2cc1

InChI:

InChI=1/C21H22ClN3O/c22-16-4-6-18-19(8-9-23-20(18)13-16)24-17-5-7-21(26)15(12-17)14-25-10-2-1-3-11-25/h4-9,12-13,26H,1-3,10-11,14H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7217 kcal/mol

Physical Properties
Molecular Weight: 367.88 g/mol	logS: -4.59168	SlogP: 5.5897	Reactive groups: 0

Topological Properties
Globularity: 0.042205	Sterimol/B1: 2.52006	Sterimol/B2: 3.15778	Sterimol/B3: 4.50197
Sterimol/B4: 6.79715	Sterimol/L: 18.7264

Surface and Volume Properties
Accessible surface: 625.444	Positive charged surface: 398.527	Negative charged surface: 220.858	Volume: 351.625
Hydrophobic surface: 551.294	Hydrophilic surface: 74.15

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02250551
NCID-ZINC01596599