MMsINC Database Search


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MMsINC code: MMs00536424

Type: Neutral
Formula: C₂₂H₁₆Cl₂N₂O₂

SMILES:

Clc1cc(Cl)cc(\C=N\c2cc(ccc2)-c2oc3cc(C)c(cc3n2)C)c1O

InChI:

InChI=1/C22H16Cl2N2O2/c1-12-6-19-20(7-13(12)2)28-22(26-19)14-4-3-5-17(9-14)25-11-15-8-16(23)10-18(24)21(15)27/h3-11,27H,1-2H3/b25-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0522 kcal/mol

Physical Properties
Molecular Weight: 411.288 g/mol	logS: -8.67976	SlogP: 6.87464	Reactive groups: 0

Topological Properties
Globularity: 0.0173394	Sterimol/B1: 3.11553	Sterimol/B2: 3.71962	Sterimol/B3: 3.93245
Sterimol/B4: 8.54298	Sterimol/L: 20.5581

Surface and Volume Properties
Accessible surface: 681.888	Positive charged surface: 331.179	Negative charged surface: 350.709	Volume: 367.625
Hydrophobic surface: 598.566	Hydrophilic surface: 83.322

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.