MMsINC Database Search


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MMsINC code: MMs00116947

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₂

SMILES:

Clc1ccc(N2CC(CC2=O)C(=O)Nc2ccccc2C)cc1

InChI:

InChI=1/C18H17ClN2O2/c1-12-4-2-3-5-16(12)20-18(23)13-10-17(22)21(11-13)15-8-6-14(19)7-9-15/h2-9,13H,10-11H2,1H3,(H,20,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8563 kcal/mol

Physical Properties
Molecular Weight: 328.799 g/mol	logS: -4.15941	SlogP: 3.64002	Reactive groups: 0

Topological Properties
Globularity: 0.0491834	Sterimol/B1: 2.17323	Sterimol/B2: 2.27814	Sterimol/B3: 4.26853
Sterimol/B4: 6.25964	Sterimol/L: 18.5102

Surface and Volume Properties
Accessible surface: 569.522	Positive charged surface: 301.44	Negative charged surface: 268.083	Volume: 305.125
Hydrophobic surface: 507.613	Hydrophilic surface: 61.909

Pharmacophoric Properties
Hydrogen bond donors: 1	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.