MMsINC Database Search


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MMsINC code: MMs00114642

Type: Neutral
Formula: C₁₇H₁₉ClN₂O₂

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)N1CCCCC1C

InChI:

InChI=1/C17H19ClN2O2/c1-11-7-5-6-10-20(11)17(21)15-12(2)22-19-16(15)13-8-3-4-9-14(13)18/h3-4,8-9,11H,5-7,10H2,1-2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7271 kcal/mol

Physical Properties
Molecular Weight: 318.804 g/mol	logS: -4.59559	SlogP: 4.31802	Reactive groups: 0

Topological Properties
Globularity: 0.290718	Sterimol/B1: 2.50432	Sterimol/B2: 3.04238	Sterimol/B3: 5.31634
Sterimol/B4: 7.50914	Sterimol/L: 12.2962

Surface and Volume Properties
Accessible surface: 514.06	Positive charged surface: 288.839	Negative charged surface: 225.221	Volume: 299.5
Hydrophobic surface: 467.82	Hydrophilic surface: 46.24

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.