MMsINC Database Search


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MMsINC code: MMs01245072

Type: Neutral
Formula: C₂₂H₁₄Cl₂N₂O₂

SMILES:

Clc1ccc(Oc2cc(C#N)c(cc2Oc2cc(C)c(Cl)cc2)C#N)cc1C

InChI:

InChI=1/C22H14Cl2N2O2/c1-13-7-17(3-5-19(13)23)27-21-9-15(11-25)16(12-26)10-22(21)28-18-4-6-20(24)14(2)8-18/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.29 kcal/mol

Physical Properties
Molecular Weight: 409.272 g/mol	logS: -7.44168	SlogP: 6.93821	Reactive groups: 0

Topological Properties
Globularity: 0.11127	Sterimol/B1: 2.18743	Sterimol/B2: 3.416	Sterimol/B3: 6.17867
Sterimol/B4: 7.64701	Sterimol/L: 18.5185

Surface and Volume Properties
Accessible surface: 667.757	Positive charged surface: 298.711	Negative charged surface: 369.046	Volume: 364.375
Hydrophobic surface: 524.247	Hydrophilic surface: 143.51

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.