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MMsINC code: MMs01366539

Type: Neutral
Formula: C₂₁H₁₇ClN₂O₃

SMILES:

Clc1ccc(cc1)-c1nc2c(cccc2)c(c1)C(OCC(=O)NCC=C)=O

InChI:

InChI=1/C21H17ClN2O3/c1-2-11-23-20(25)13-27-21(26)17-12-19(14-7-9-15(22)10-8-14)24-18-6-4-3-5-16(17)18/h2-10,12H,1,11,13H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9082 kcal/mol

Physical Properties
Molecular Weight: 380.831 g/mol	logS: -6.15342	SlogP: 4.0142	Reactive groups: 0

Topological Properties
Globularity: 0.00983879	Sterimol/B1: 2.31555	Sterimol/B2: 3.32259	Sterimol/B3: 7.62278
Sterimol/B4: 7.701	Sterimol/L: 18.0262

Surface and Volume Properties
Accessible surface: 659.403	Positive charged surface: 335.453	Negative charged surface: 313.506	Volume: 353.375
Hydrophobic surface: 496.674	Hydrophilic surface: 162.729

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.