MMsINC Database Search


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MMsINC code: MMs00919726

Type: Neutral
Formula: C₁₇H₁₉ClN₂O₂

SMILES:

Clc1ccc(cc1)-c1onc(c1)C(=O)N1C(CCCC1C)C

InChI:

InChI=1/C17H19ClN2O2/c1-11-4-3-5-12(2)20(11)17(21)15-10-16(22-19-15)13-6-8-14(18)9-7-13/h6-12H,3-5H2,1-2H3/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.896 kcal/mol

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

Topological Properties
Globularity: 0.048342	Sterimol/B1: 2.28615	Sterimol/B2: 2.66791	Sterimol/B3: 5.00174
Sterimol/B4: 6.07865	Sterimol/L: 17.2539

Surface and Volume Properties
Accessible surface: 543.956	Positive charged surface: 301.631	Negative charged surface: 242.325	Volume: 297.375
Hydrophobic surface: 471.82	Hydrophilic surface: 72.136

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.