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MMsINC code: MMs00767135

Type: Neutral
Formula: C₂₀H₂₄ClN₃O₂

SMILES:

Clc1cc(NC(=O)N2CCN(CC2)CCc2ccccc2)c(OC)cc1

InChI:

InChI=1/C20H24ClN3O2/c1-26-19-8-7-17(21)15-18(19)22-20(25)24-13-11-23(12-14-24)10-9-16-5-3-2-4-6-16/h2-8,15H,9-14H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5575 kcal/mol

Physical Properties
Molecular Weight: 373.884 g/mol	logS: -3.98297	SlogP: 3.74077	Reactive groups: 0

Topological Properties
Globularity: 0.0450612	Sterimol/B1: 2.33372	Sterimol/B2: 2.82534	Sterimol/B3: 4.80974
Sterimol/B4: 7.99766	Sterimol/L: 19.7358

Surface and Volume Properties
Accessible surface: 664.104	Positive charged surface: 439.172	Negative charged surface: 224.932	Volume: 359.625
Hydrophobic surface: 625.86	Hydrophilic surface: 38.244

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

MMs00767136
CHEMBRIDGE-ZINC04271937