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MMsINC code: MMs03961668

Type: Neutral
Formula: C₂₀H₁₉ClN₄O

SMILES:

Cl\C(=C/n1c(Nc2ccc(OC)cc2)c(nc1C=C)-c1ncccc1)\C

InChI:

InChI=1/C20H19ClN4O/c1-4-18-24-19(17-7-5-6-12-22-17)20(25(18)13-14(2)21)23-15-8-10-16(26-3)11-9-15/h4-13,23H,1H2,2-3H3/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.085 kcal/mol

Physical Properties
Molecular Weight: 366.852 g/mol	logS: -4.38328	SlogP: 5.5063	Reactive groups: 0

Topological Properties
Globularity: 0.169166	Sterimol/B1: 3.01226	Sterimol/B2: 3.2942	Sterimol/B3: 4.85878
Sterimol/B4: 9.91454	Sterimol/L: 14.5424

Surface and Volume Properties
Accessible surface: 614.005	Positive charged surface: 364.081	Negative charged surface: 249.923	Volume: 353
Hydrophobic surface: 537.672	Hydrophilic surface: 76.333

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.