MMsINC Database Search


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MMsINC code: MMs00261892

Type: Neutral
Formula: C₁₆H₂₀ClNO

SMILES:

Clc1c2cc(OCCC)ccc2nc(C)c1CCC

InChI:

InChI=1/C16H20ClNO/c1-4-6-13-11(3)18-15-8-7-12(19-9-5-2)10-14(15)16(13)17/h7-8,10H,4-6,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9811 kcal/mol

Physical Properties
Molecular Weight: 277.795 g/mol	logS: -4.79137	SlogP: 4.93789	Reactive groups: 0

Topological Properties
Globularity: 0.0238196	Sterimol/B1: 2.44276	Sterimol/B2: 2.80888	Sterimol/B3: 3.34148
Sterimol/B4: 6.23805	Sterimol/L: 17.4038

Surface and Volume Properties
Accessible surface: 531.479	Positive charged surface: 331.8	Negative charged surface: 194.501	Volume: 277.25
Hydrophobic surface: 463.332	Hydrophilic surface: 68.147

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.