MMsINC Database Search


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MMsINC code: MMs02361491

Type: Neutral
Formula: C₂₀H₁₉Cl₂N₃O₂

SMILES:

Clc1cc(ccc1Cl)C1=CN(CCCCOc2ccccc2)C(=O)N=C1N

InChI:

InChI=1/C20H19Cl2N3O2/c21-17-9-8-14(12-18(17)22)16-13-25(20(26)24-19(16)23)10-4-5-11-27-15-6-2-1-3-7-15/h1-3,6-9,12-13H,4-5,10-11H2,(H2,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5096 kcal/mol

Physical Properties
Molecular Weight: 404.297 g/mol	logS: -6.00215	SlogP: 4.9863	Reactive groups: 0

Topological Properties
Globularity: 0.0508113	Sterimol/B1: 3.05131	Sterimol/B2: 4.22788	Sterimol/B3: 5.07711
Sterimol/B4: 6.7424	Sterimol/L: 19.7778

Surface and Volume Properties
Accessible surface: 680.31	Positive charged surface: 353.473	Negative charged surface: 326.836	Volume: 364
Hydrophobic surface: 556.832	Hydrophilic surface: 123.478

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

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Ions/Tautomers related molecules: no related molecules available.