MMsINC Database Search


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MMsINC code: MMs00506647

Type: Neutral
Formula: C₂₂H₁₉ClN₂O

SMILES:

Clc1ccc(cc1)C1Nc2c(cccc2)C(=O)N1c1cc(cc(c1)C)C

InChI:

InChI=1/C22H19ClN2O/c1-14-11-15(2)13-18(12-14)25-21(16-7-9-17(23)10-8-16)24-20-6-4-3-5-19(20)22(25)26/h3-13,21,24H,1-2H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.983 kcal/mol

Physical Properties
Molecular Weight: 362.86 g/mol	logS: -6.52494	SlogP: 5.82344	Reactive groups: 0

Topological Properties
Globularity: 0.252148	Sterimol/B1: 2.261	Sterimol/B2: 5.14447	Sterimol/B3: 6.63085
Sterimol/B4: 6.74403	Sterimol/L: 14.1866

Surface and Volume Properties
Accessible surface: 606.184	Positive charged surface: 315.822	Negative charged surface: 290.362	Volume: 348.25
Hydrophobic surface: 559.657	Hydrophilic surface: 46.527

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

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Ions/Tautomers related molecules: no related molecules available.