MMsINC Database Search


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MMsINC code: MMs01411941

Type: Neutral
Formula: C₁₆H₁₉ClN₂O

SMILES:

Clc1ccc(cc1)-c1nc(on1)CCC1CCCCC1

InChI:

InChI=1/C16H19ClN2O/c17-14-9-7-13(8-10-14)16-18-15(20-19-16)11-6-12-4-2-1-3-5-12/h7-10,12H,1-6,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2764 kcal/mol

Physical Properties
Molecular Weight: 290.794 g/mol	logS: -7.26954	SlogP: 4.90287	Reactive groups: 0

Topological Properties
Globularity: 0.046659	Sterimol/B1: 2.99193	Sterimol/B2: 3.30641	Sterimol/B3: 3.35162
Sterimol/B4: 5.31177	Sterimol/L: 18.1909

Surface and Volume Properties
Accessible surface: 543.693	Positive charged surface: 325.537	Negative charged surface: 218.155	Volume: 277.75
Hydrophobic surface: 497.228	Hydrophilic surface: 46.465

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.