MMsINC Database Search


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MMsINC code: MMs01046721

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₂

SMILES:

Clc1cc2N(CC(Oc2cc1)C)C(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C17H17ClN2O2/c1-11-3-6-14(7-4-11)19-17(21)20-10-12(2)22-16-8-5-13(18)9-15(16)20/h3-9,12H,10H2,1-2H3,(H,19,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2286 kcal/mol

Physical Properties
Molecular Weight: 316.788 g/mol	logS: -4.8807	SlogP: 4.46782	Reactive groups: 0

Topological Properties
Globularity: 0.0200415	Sterimol/B1: 2.61051	Sterimol/B2: 3.36113	Sterimol/B3: 5.86582
Sterimol/B4: 6.43469	Sterimol/L: 15.5635

Surface and Volume Properties
Accessible surface: 560.222	Positive charged surface: 309.364	Negative charged surface: 250.857	Volume: 293.5
Hydrophobic surface: 499.867	Hydrophilic surface: 60.355

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.