MMsINC Database Search


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MMsINC code: MMs00715337

Type: Neutral
Formula: C₁₉H₂₀ClNO

SMILES:

Clc1cc(ccc1)\C=C\C(=O)NCCCCc1ccccc1

InChI:

InChI=1/C19H20ClNO/c20-18-11-6-10-17(15-18)12-13-19(22)21-14-5-4-9-16-7-2-1-3-8-16/h1-3,6-8,10-13,15H,4-5,9,14H2,(H,21,22)/b13-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1221 kcal/mol

Physical Properties
Molecular Weight: 313.828 g/mol	logS: -5.31748	SlogP: 4.49227	Reactive groups: 0

Topological Properties
Globularity: 0.0239097	Sterimol/B1: 3.28482	Sterimol/B2: 3.61717	Sterimol/B3: 3.61834
Sterimol/B4: 5.79588	Sterimol/L: 21.119

Surface and Volume Properties
Accessible surface: 627.247	Positive charged surface: 335.808	Negative charged surface: 291.439	Volume: 316.375
Hydrophobic surface: 573.916	Hydrophilic surface: 53.331

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