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MMsINC code: MMs03936129

Type: Neutral
Formula: C₂₃H₁₆ClN₃O₂

SMILES:

Clc1cc2C=C(/C(/Oc2cc1)=N/c1ccc(OC)cc1)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C23H16ClN3O2/c1-28-17-9-7-16(8-10-17)25-23-18(13-14-12-15(24)6-11-21(14)29-23)22-26-19-4-2-3-5-20(19)27-22/h2-13H,1H3,(H,26,27)/b25-23-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.983 kcal/mol

Physical Properties
Molecular Weight: 401.853 g/mol	logS: -7.50331	SlogP: 5.8881	Reactive groups: 0

Topological Properties
Globularity: 0.0438846	Sterimol/B1: 2.35341	Sterimol/B2: 2.61209	Sterimol/B3: 4.69339
Sterimol/B4: 11.7713	Sterimol/L: 17.6486

Surface and Volume Properties
Accessible surface: 673.554	Positive charged surface: 378.34	Negative charged surface: 295.214	Volume: 367.25
Hydrophobic surface: 623.255	Hydrophilic surface: 50.299

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 0

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Ions/Tautomers related molecules: no related molecules available.