MMsINC Database Search


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MMsINC code: MMs01244073

Type: Neutral
Formula: C₂₁H₁₄Cl₂N₂O₂

SMILES:

Clc1cc(Cl)ccc1-c1nc(Oc2ccc(OC)cc2)c2c(n1)cccc2

InChI:

InChI=1/C21H14Cl2N2O2/c1-26-14-7-9-15(10-8-14)27-21-17-4-2-3-5-19(17)24-20(25-21)16-11-6-13(22)12-18(16)23/h2-12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.757 kcal/mol

Physical Properties
Molecular Weight: 397.261 g/mol	logS: -8.43301	SlogP: 6.4045	Reactive groups: 0

Topological Properties
Globularity: 0.0522829	Sterimol/B1: 2.82631	Sterimol/B2: 4.39582	Sterimol/B3: 5.40137
Sterimol/B4: 9.2767	Sterimol/L: 16.0345

Surface and Volume Properties
Accessible surface: 623.431	Positive charged surface: 313.332	Negative charged surface: 299.561	Volume: 350.5
Hydrophobic surface: 588.042	Hydrophilic surface: 35.389

Pharmacophoric Properties
Hydrogen bond donors: 0	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.