MMsINC Database Search


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MMsINC code: MMs00700551

Type: Neutral
Formula: C₂₅H₂₀Cl₂N₂O₃

SMILES:

Clc1cc(ccc1)C(=O)N(CCCCN1C(=O)c2c(cccc2)C1=O)c1ccc(Cl)cc1

InChI:

InChI=1/C25H20Cl2N2O3/c26-18-10-12-20(13-11-18)28(23(30)17-6-5-7-19(27)16-17)14-3-4-15-29-24(31)21-8-1-2-9-22(21)25(29)32/h1-2,5-13,16H,3-4,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.081 kcal/mol

Physical Properties
Molecular Weight: 467.352 g/mol	logS: -7.46519	SlogP: 5.7166	Reactive groups: 0

Topological Properties
Globularity: 0.0314718	Sterimol/B1: 2.34583	Sterimol/B2: 4.2517	Sterimol/B3: 6.7074
Sterimol/B4: 8.0984	Sterimol/L: 17.7445

Surface and Volume Properties
Accessible surface: 699.474	Positive charged surface: 326.863	Negative charged surface: 372.611	Volume: 414.625
Hydrophobic surface: 610.196	Hydrophilic surface: 89.278

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: 0

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Ions/Tautomers related molecules: no related molecules available.