MMsINC Database Search


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MMsINC code: MMs02583674

Type: Neutral
Formula: C₂₄H₁₈ClN₃O₂

SMILES:

Clc1cc(ccc1)COc1ccc(cc1OC)\C=C(/C#N)\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C24H18ClN3O2/c1-29-23-13-16(9-10-22(23)30-15-17-5-4-6-19(25)12-17)11-18(14-26)24-27-20-7-2-3-8-21(20)28-24/h2-13H,15H2,1H3,(H,27,28)/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.176 kcal/mol

Physical Properties
Molecular Weight: 415.88 g/mol	logS: -6.87359	SlogP: 6.13448	Reactive groups: 0

Topological Properties
Globularity: 0.0299374	Sterimol/B1: 2.27845	Sterimol/B2: 3.68744	Sterimol/B3: 4.64796
Sterimol/B4: 8.28249	Sterimol/L: 22.1651

Surface and Volume Properties
Accessible surface: 721.248	Positive charged surface: 392.559	Negative charged surface: 328.69	Volume: 387.25
Hydrophobic surface: 613.147	Hydrophilic surface: 108.101

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.