MMsINC Database Search


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MMsINC code: MMs02650197

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₂

SMILES:

Clc1ccc(N2CC(CC2=O)C(=O)Nc2ccccc2)cc1

InChI:

InChI=1/C17H15ClN2O2/c18-13-6-8-15(9-7-13)20-11-12(10-16(20)21)17(22)19-14-4-2-1-3-5-14/h1-9,12H,10-11H2,(H,19,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6056 kcal/mol

Physical Properties
Molecular Weight: 314.772 g/mol	logS: -3.99894	SlogP: 3.3316	Reactive groups: 0

Topological Properties
Globularity: 0.0261935	Sterimol/B1: 2.097	Sterimol/B2: 3.46133	Sterimol/B3: 4.2062
Sterimol/B4: 5.14951	Sterimol/L: 18.4798

Surface and Volume Properties
Accessible surface: 548.893	Positive charged surface: 279.888	Negative charged surface: 269.005	Volume: 289.25
Hydrophobic surface: 478.166	Hydrophilic surface: 70.727

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.