MMsINC Database Search


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MMsINC code: MMs02997026

Type: Neutral
Formula: C₂₂H₁₄Cl₂N₂O

SMILES:

Clc1cc(Cl)cc(\C=N\c2c3nccc(c3ccc2)-c2ccccc2)c1O

InChI:

InChI=1/C22H14Cl2N2O/c23-16-11-15(22(27)19(24)12-16)13-26-20-8-4-7-18-17(9-10-25-21(18)20)14-5-2-1-3-6-14/h1-13,27H/b26-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.425 kcal/mol

Physical Properties
Molecular Weight: 393.273 g/mol	logS: -7.43117	SlogP: 6.6648	Reactive groups: 0

Topological Properties
Globularity: 0.0320027	Sterimol/B1: 3.222	Sterimol/B2: 3.39528	Sterimol/B3: 4.11287
Sterimol/B4: 5.3773	Sterimol/L: 19.1857

Surface and Volume Properties
Accessible surface: 632.77	Positive charged surface: 307.692	Negative charged surface: 316.807	Volume: 353.875
Hydrophobic surface: 574.815	Hydrophilic surface: 57.955

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.