MMsINC Database Search


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MMsINC code: MMs00970016

Type: Neutral
Formula: C₂₀H₂₁Cl₂N₃O₂

SMILES:

Clc1ccccc1CN1CCN(CC(=O)NCCc2ccc(Cl)cc2)C1=O

InChI:

InChI=1/C20H21Cl2N3O2/c21-17-7-5-15(6-8-17)9-10-23-19(26)14-25-12-11-24(20(25)27)13-16-3-1-2-4-18(16)22/h1-8H,9-14H2,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8211 kcal/mol

Physical Properties
Molecular Weight: 406.313 g/mol	logS: -4.77961	SlogP: 3.85627	Reactive groups: 0

Topological Properties
Globularity: 0.0478985	Sterimol/B1: 3.91932	Sterimol/B2: 4.03397	Sterimol/B3: 4.29458
Sterimol/B4: 4.61046	Sterimol/L: 21.5975

Surface and Volume Properties
Accessible surface: 678.193	Positive charged surface: 392.763	Negative charged surface: 285.43	Volume: 370
Hydrophobic surface: 604.79	Hydrophilic surface: 73.403

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.