MMsINC Database Search


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MMsINC code: MMs01050464

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₂

SMILES:

Clc1ccc(NC(=O)CN2c3c(CCC2=O)cccc3)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7397 kcal/mol

Physical Properties
Molecular Weight: 314.772 g/mol	logS: -4.27749	SlogP: 3.25787	Reactive groups: 0

Topological Properties
Globularity: 0.146816	Sterimol/B1: 2.92937	Sterimol/B2: 3.25857	Sterimol/B3: 5.21968
Sterimol/B4: 7.11099	Sterimol/L: 14.8261

Surface and Volume Properties
Accessible surface: 538.373	Positive charged surface: 280.584	Negative charged surface: 257.79	Volume: 286.75
Hydrophobic surface: 465.054	Hydrophilic surface: 73.319

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.