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MMsINC code: MMs01177136

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.872 kcal/mol

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

Topological Properties
Globularity: 0.0889831	Sterimol/B1: 3.62739	Sterimol/B2: 3.67167	Sterimol/B3: 4.01518
Sterimol/B4: 8.39246	Sterimol/L: 14.7692

Surface and Volume Properties
Accessible surface: 598.411	Positive charged surface: 415.202	Negative charged surface: 183.21	Volume: 355.625
Hydrophobic surface: 533.295	Hydrophilic surface: 65.116

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

MMs01177137
COMGENEX-ZINC06668962