MMsINC Database Search


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MMsINC code: MMs00715111

Type: Neutral
Formula: C₁₉H₂₀Cl₂N₂O₄

SMILES:

Clc1cc(C(=O)NCCCNC(=O)c2cc(Cl)ccc2OC)c(OC)cc1

InChI:

InChI=1/C19H20Cl2N2O4/c1-26-16-6-4-12(20)10-14(16)18(24)22-8-3-9-23-19(25)15-11-13(21)5-7-17(15)27-2/h4-7,10-11H,3,8-9H2,1-2H3,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7834 kcal/mol

Physical Properties
Molecular Weight: 411.285 g/mol	logS: -5.24259	SlogP: 3.5605	Reactive groups: 0

Topological Properties
Globularity: 0.00540106	Sterimol/B1: 2.38184	Sterimol/B2: 2.38406	Sterimol/B3: 2.57473
Sterimol/B4: 8.40923	Sterimol/L: 19.4876

Surface and Volume Properties
Accessible surface: 704.16	Positive charged surface: 423.523	Negative charged surface: 280.637	Volume: 366.375
Hydrophobic surface: 620.206	Hydrophilic surface: 83.954

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.