MMsINC Database Search


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MMsINC code: MMs03737540

Type: Neutral
Formula: C₂₃H₁₅Cl₂N₃O

SMILES:

Clc1cc(Cl)ccc1COc1ccccc1\C=C(\C#N)/c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C23H15Cl2N3O/c24-18-10-9-16(19(25)12-18)14-29-22-8-4-1-5-15(22)11-17(13-26)23-27-20-6-2-3-7-21(20)28-23/h1-12H,14H2,(H,27,28)/b17-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.782 kcal/mol

Physical Properties
Molecular Weight: 420.299 g/mol	logS: -7.5575	SlogP: 6.77928	Reactive groups: 0

Topological Properties
Globularity: 0.109249	Sterimol/B1: 2.21978	Sterimol/B2: 3.27334	Sterimol/B3: 5.81493
Sterimol/B4: 8.73817	Sterimol/L: 18.1239

Surface and Volume Properties
Accessible surface: 671.331	Positive charged surface: 300.22	Negative charged surface: 371.112	Volume: 377.25
Hydrophobic surface: 568.86	Hydrophilic surface: 102.471

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: 1

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Ions/Tautomers related molecules: no related molecules available.