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MMsINC code: MMs01175448

Type: Neutral
Formula: C₂₀H₂₀ClN₃O₂

SMILES:

Clc1cc(-n2nc(cc2C(=O)NCCCOC)-c2ccccc2)ccc1

InChI:

InChI=1/C20H20ClN3O2/c1-26-12-6-11-22-20(25)19-14-18(15-7-3-2-4-8-15)23-24(19)17-10-5-9-16(21)13-17/h2-5,7-10,13-14H,6,11-12H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4454 kcal/mol

Physical Properties
Molecular Weight: 369.852 g/mol	logS: -5.31172	SlogP: 3.959	Reactive groups: 0

Topological Properties
Globularity: 0.0233523	Sterimol/B1: 2.85217	Sterimol/B2: 3.89862	Sterimol/B3: 4.9449
Sterimol/B4: 9.66183	Sterimol/L: 18.1179

Surface and Volume Properties
Accessible surface: 666.298	Positive charged surface: 394.667	Negative charged surface: 271.63	Volume: 350.375
Hydrophobic surface: 611.091	Hydrophilic surface: 55.207

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.