MMsINC Database Search


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MMsINC code: MMs01801001

Type: Neutral
Formula: C₂₃H₁₉ClN₂O

SMILES:

Clc1cc2c([nH]cc2CCNC(=O)c2ccc(cc2)-c2ccccc2)cc1

InChI:

InChI=1/C23H19ClN2O/c24-20-10-11-22-21(14-20)19(15-26-22)12-13-25-23(27)18-8-6-17(7-9-18)16-4-2-1-3-5-16/h1-11,14-15,26H,12-13H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7874 kcal/mol

Physical Properties
Molecular Weight: 374.871 g/mol	logS: -6.81095	SlogP: 5.46077	Reactive groups: 0

Topological Properties
Globularity: 0.0474287	Sterimol/B1: 3.90389	Sterimol/B2: 4.12277	Sterimol/B3: 4.51828
Sterimol/B4: 5.28937	Sterimol/L: 21.1415

Surface and Volume Properties
Accessible surface: 667.02	Positive charged surface: 316.36	Negative charged surface: 334.459	Volume: 362
Hydrophobic surface: 577.673	Hydrophilic surface: 89.347

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.