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MMsINC code: MMs01021414

Type: Neutral
Formula: C₂₄H₁₈ClN₃O₂

SMILES:

Clc1cc(ccc1)-c1nc(nc-2c1COc1c-2cccc1)Nc1cc(OC)ccc1

InChI:

InChI=1/C24H18ClN3O2/c1-29-18-9-5-8-17(13-18)26-24-27-22(15-6-4-7-16(25)12-15)20-14-30-21-11-3-2-10-19(21)23(20)28-24/h2-13H,14H2,1H3,(H,26,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1998 kcal/mol

Physical Properties
Molecular Weight: 415.88 g/mol	logS: -8.25761	SlogP: 6.375	Reactive groups: 0

Topological Properties
Globularity: 0.0398192	Sterimol/B1: 2.53363	Sterimol/B2: 4.24927	Sterimol/B3: 4.39024
Sterimol/B4: 9.24678	Sterimol/L: 18.0513

Surface and Volume Properties
Accessible surface: 662.742	Positive charged surface: 373.666	Negative charged surface: 281.686	Volume: 379
Hydrophobic surface: 575.811	Hydrophilic surface: 86.931

Pharmacophoric Properties
Hydrogen bond donors: 1	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.