MMsINC Database Search


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MMsINC code: MMs01738347

Type: Neutral
Formula: C₁₆H₂₀ClNO

SMILES:

Clc1ccc(NCCC(C(C)C)c2occc2)cc1

InChI:

InChI=1/C16H20ClNO/c1-12(2)15(16-4-3-11-19-16)9-10-18-14-7-5-13(17)6-8-14/h3-8,11-12,15,18H,9-10H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5687 kcal/mol

Physical Properties
Molecular Weight: 277.795 g/mol	logS: -4.93055	SlogP: 5.1748	Reactive groups: 0

Topological Properties
Globularity: 0.0863447	Sterimol/B1: 2.83056	Sterimol/B2: 4.22107	Sterimol/B3: 4.28881
Sterimol/B4: 6.15139	Sterimol/L: 16.046

Surface and Volume Properties
Accessible surface: 537.172	Positive charged surface: 295.047	Negative charged surface: 242.125	Volume: 281.5
Hydrophobic surface: 475.695	Hydrophilic surface: 61.477

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.