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MMsINC code: MMs00848987

Type: Neutral
Formula: C₁₉H₂₇ClN₂O

SMILES:

Clc1ccc(cc1)C(N1CCCCC1)C(=O)NC1CCCCC1

InChI:

InChI=1/C19H27ClN2O/c20-16-11-9-15(10-12-16)18(22-13-5-2-6-14-22)19(23)21-17-7-3-1-4-8-17/h9-12,17-18H,1-8,13-14H2,(H,21,23)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2184 kcal/mol

Physical Properties
Molecular Weight: 334.891 g/mol	logS: -4.38848	SlogP: 4.4114	Reactive groups: 0

Topological Properties
Globularity: 0.111177	Sterimol/B1: 2.47323	Sterimol/B2: 5.01023	Sterimol/B3: 5.52382
Sterimol/B4: 7.91882	Sterimol/L: 15.018

Surface and Volume Properties
Accessible surface: 600.696	Positive charged surface: 413.958	Negative charged surface: 186.738	Volume: 334.5
Hydrophobic surface: 578.836	Hydrophilic surface: 21.86

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs00848988
CHEMDIV-ZINC00270377