MMsINC Database Search


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MMsINC code: MMs00535109

Type: Neutral
Formula: C₂₁H₁₄Cl₂N₂O

SMILES:

Clc1cc(Cl)ccc1\C=N\c1ccc(cc1)-c1oc2c(n1)cc(cc2)C

InChI:

InChI=1/C21H14Cl2N2O/c1-13-2-9-20-19(10-13)25-21(26-20)14-4-7-17(8-5-14)24-12-15-3-6-16(22)11-18(15)23/h2-12H,1H3/b24-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8564 kcal/mol

Physical Properties
Molecular Weight: 381.262 g/mol	logS: -8.56779	SlogP: 6.86062	Reactive groups: 0

Topological Properties
Globularity: 0.0102788	Sterimol/B1: 2.53486	Sterimol/B2: 2.95424	Sterimol/B3: 3.07844
Sterimol/B4: 5.35727	Sterimol/L: 22.2637

Surface and Volume Properties
Accessible surface: 643.063	Positive charged surface: 308.297	Negative charged surface: 334.766	Volume: 342.875
Hydrophobic surface: 590.557	Hydrophilic surface: 52.506

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.