MMsINC Database Search


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MMsINC code: MMs02640744

Type: Neutral
Formula: C₁₄H₂₀ClNO

SMILES:

Cl\C(=C\c1ccccc1)\CN(CCC)CCO

InChI:

InChI=1/C14H20ClNO/c1-2-8-16(9-10-17)12-14(15)11-13-6-4-3-5-7-13/h3-7,11,17H,2,8-10,12H2,1H3/b14-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2938 kcal/mol

Physical Properties
Molecular Weight: 253.773 g/mol	logS: -2.91942	SlogP: 3.0795	Reactive groups: 0

Topological Properties
Globularity: 0.0566271	Sterimol/B1: 2.7843	Sterimol/B2: 3.41565	Sterimol/B3: 3.47266
Sterimol/B4: 5.01522	Sterimol/L: 15.765

Surface and Volume Properties
Accessible surface: 496.228	Positive charged surface: 326.007	Negative charged surface: 170.22	Volume: 258.75
Hydrophobic surface: 428.841	Hydrophilic surface: 67.387

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02640745
PUBCHEM-ZINC00215888