MMsINC Database Search


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MMsINC code: MMs01425616

Type: Neutral
Formula: C₁₇H₂₃ClN₂O₂

SMILES:

Clc1cc(ccc1)C(NC(=O)CNC(=O)C1CCCCC1)C

InChI:

InChI=1/C17H23ClN2O2/c1-12(14-8-5-9-15(18)10-14)20-16(21)11-19-17(22)13-6-3-2-4-7-13/h5,8-10,12-13H,2-4,6-7,11H2,1H3,(H,19,22)(H,20,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4359 kcal/mol

Physical Properties
Molecular Weight: 322.836 g/mol	logS: -4.6196	SlogP: 3.3092	Reactive groups: 0

Topological Properties
Globularity: 0.0541851	Sterimol/B1: 1.98725	Sterimol/B2: 2.86189	Sterimol/B3: 5.59643
Sterimol/B4: 6.06605	Sterimol/L: 18.2252

Surface and Volume Properties
Accessible surface: 609.607	Positive charged surface: 373.67	Negative charged surface: 235.938	Volume: 315.25
Hydrophobic surface: 509.095	Hydrophilic surface: 100.512

Pharmacophoric Properties
Hydrogen bond donors: 2	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.