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MMsINC code: MMs00971582

Type: Neutral
Formula: C₂₂H₂₀ClN₃O₂

SMILES:

Clc1ccc(cc1)CCNC(=O)c1n(c-2c(c1)C(=O)N(c1c-2cccc1)C)C

InChI:

InChI=1/C22H20ClN3O2/c1-25-19(21(27)24-12-11-14-7-9-15(23)10-8-14)13-17-20(25)16-5-3-4-6-18(16)26(2)22(17)28/h3-10,13H,11-12H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.572 kcal/mol

Physical Properties
Molecular Weight: 393.874 g/mol	logS: -5.1985	SlogP: 4.26717	Reactive groups: 0

Topological Properties
Globularity: 0.0251906	Sterimol/B1: 3.30836	Sterimol/B2: 3.63002	Sterimol/B3: 3.71739
Sterimol/B4: 7.18026	Sterimol/L: 20.568

Surface and Volume Properties
Accessible surface: 652.939	Positive charged surface: 360.553	Negative charged surface: 292.386	Volume: 366.875
Hydrophobic surface: 559.266	Hydrophilic surface: 93.673

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.