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MMsINC code: MMs01177134

Type: Neutral
Formula: C₂₀H₂₇ClN₂O₂

SMILES:

Clc1ccccc1C(=O)N(CC1CCC=CC1)CCN1CCOCC1

InChI:

InChI=1/C20H27ClN2O2/c21-19-9-5-4-8-18(19)20(24)23(16-17-6-2-1-3-7-17)11-10-22-12-14-25-15-13-22/h1-2,4-5,8-9,17H,3,6-7,10-16H2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4266 kcal/mol

Physical Properties
Molecular Weight: 362.901 g/mol	logS: -3.35873	SlogP: 3.4707	Reactive groups: 0

Topological Properties
Globularity: 0.133734	Sterimol/B1: 2.27556	Sterimol/B2: 2.62244	Sterimol/B3: 6.29954
Sterimol/B4: 9.43078	Sterimol/L: 14.839

Surface and Volume Properties
Accessible surface: 618.661	Positive charged surface: 423.317	Negative charged surface: 195.344	Volume: 357.875
Hydrophobic surface: 552.19	Hydrophilic surface: 66.471

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01177135
COMGENEX-ZINC06668961