MMsINC Database Search


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MMsINC code: MMs01169508

Type: Neutral
Formula: C₂₀H₁₉Cl₂N₃O

SMILES:

Clc1ccccc1-c1nn(c(c1)C(=O)NCCCC)-c1ccc(Cl)cc1

InChI:

InChI=1/C20H19Cl2N3O/c1-2-3-12-23-20(26)19-13-18(16-6-4-5-7-17(16)22)24-25(19)15-10-8-14(21)9-11-15/h4-11,13H,2-3,12H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.162 kcal/mol

Physical Properties
Molecular Weight: 388.298 g/mol	logS: -6.7458	SlogP: 5.376	Reactive groups: 0

Topological Properties
Globularity: 0.0269232	Sterimol/B1: 2.90167	Sterimol/B2: 2.94393	Sterimol/B3: 4.53913
Sterimol/B4: 11.2528	Sterimol/L: 17.2716

Surface and Volume Properties
Accessible surface: 655.645	Positive charged surface: 337.829	Negative charged surface: 317.816	Volume: 357.5
Hydrophobic surface: 584.488	Hydrophilic surface: 71.157

Pharmacophoric Properties
Hydrogen bond donors: 1	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.