MMsINC Database Search


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MMsINC code: MMs00178207

Type: Neutral
Formula: C₁₇H₁₉ClN₂O₂

SMILES:

Clc1ccccc1-c1onc(c1)C(=O)N1C(CCCC1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.354 kcal/mol

Physical Properties
Molecular Weight: 318.804 g/mol	logS: -4.76233	SlogP: 4.3981	Reactive groups: 0

Topological Properties
Globularity: 0.0611283	Sterimol/B1: 1.98426	Sterimol/B2: 3.11212	Sterimol/B3: 4.22447
Sterimol/B4: 6.82352	Sterimol/L: 16.0845

Surface and Volume Properties
Accessible surface: 541.08	Positive charged surface: 316.52	Negative charged surface: 224.559	Volume: 296.625
Hydrophobic surface: 470.765	Hydrophilic surface: 70.315

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.