MMsINC Database Search


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MMsINC code: MMs03792953

Type: Neutral
Formula: C₂₃H₁₆ClN₃O

SMILES:

Clc1ccccc1COc1ccc(cc1)\C=C(\C#N)/c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C23H16ClN3O/c24-20-6-2-1-5-17(20)15-28-19-11-9-16(10-12-19)13-18(14-25)23-26-21-7-3-4-8-22(21)27-23/h1-13H,15H2,(H,26,27)/b18-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.826 kcal/mol

Physical Properties
Molecular Weight: 385.854 g/mol	logS: -6.82321	SlogP: 6.12588	Reactive groups: 0

Topological Properties
Globularity: 0.0449999	Sterimol/B1: 2.36716	Sterimol/B2: 4.55517	Sterimol/B3: 5.15373
Sterimol/B4: 7.17255	Sterimol/L: 17.3153

Surface and Volume Properties
Accessible surface: 638.532	Positive charged surface: 321.859	Negative charged surface: 316.673	Volume: 362
Hydrophobic surface: 538.169	Hydrophilic surface: 100.363

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.