MMsINC Database Search


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MMsINC code: MMs00737669

Type: Neutral
Formula: C₂₂H₁₄Cl₂N₂O

SMILES:

Clc1ccc(cc1)\C=C\C=N\c1cc(ccc1)-c1oc2c(n1)cc(Cl)cc2

InChI:

InChI=1/C22H14Cl2N2O/c23-17-8-6-15(7-9-17)3-2-12-25-19-5-1-4-16(13-19)22-26-20-14-18(24)10-11-21(20)27-22/h1-14H/b3-2+,25-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9215 kcal/mol

Physical Properties
Molecular Weight: 393.273 g/mol	logS: -8.59969	SlogP: 7.2173	Reactive groups: 0

Topological Properties
Globularity: 0.0140071	Sterimol/B1: 2.44439	Sterimol/B2: 2.56515	Sterimol/B3: 3.61836
Sterimol/B4: 8.1046	Sterimol/L: 23.3559

Surface and Volume Properties
Accessible surface: 674.949	Positive charged surface: 295.626	Negative charged surface: 379.323	Volume: 356.75
Hydrophobic surface: 613.943	Hydrophilic surface: 61.006

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.