MMsINC Database Search


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MMsINC code: MMs00643144

Type: Neutral
Formula: C₂₄H₁₈ClN₃O₂

SMILES:

Clc1ccc(cc1)-c1nn(cc1C(=O)NCC(=O)c1ccccc1)-c1ccccc1

InChI:

InChI=1/C24H18ClN3O2/c25-19-13-11-18(12-14-19)23-21(16-28(27-23)20-9-5-2-6-10-20)24(30)26-15-22(29)17-7-3-1-4-8-17/h1-14,16H,15H2,(H,26,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.752 kcal/mol

Physical Properties
Molecular Weight: 415.88 g/mol	logS: -6.91364	SlogP: 4.8054	Reactive groups: 0

Topological Properties
Globularity: 0.0101279	Sterimol/B1: 2.65002	Sterimol/B2: 2.90628	Sterimol/B3: 6.15303
Sterimol/B4: 9.93779	Sterimol/L: 18.9416

Surface and Volume Properties
Accessible surface: 703.611	Positive charged surface: 326.681	Negative charged surface: 376.93	Volume: 388.25
Hydrophobic surface: 610.948	Hydrophilic surface: 92.663

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.