MMsINC Database Search


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MMsINC code: MMs00782933

Type: Neutral
Formula: C₂₃H₁₆ClN₃O

SMILES:

Clc1cc(ccc1)COc1ccccc1\C=C(\C#N)/c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C23H16ClN3O/c24-19-8-5-6-16(12-19)15-28-22-11-4-1-7-17(22)13-18(14-25)23-26-20-9-2-3-10-21(20)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)=106.759 kcal/mol

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

Topological Properties
Globularity: 0.13773	Sterimol/B1: 3.12936	Sterimol/B2: 3.24764	Sterimol/B3: 6.7551
Sterimol/B4: 8.60634	Sterimol/L: 17.1054

Surface and Volume Properties
Accessible surface: 662.348	Positive charged surface: 333.771	Negative charged surface: 328.577	Volume: 362.125
Hydrophobic surface: 559.279	Hydrophilic surface: 103.069

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.