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MMsINC code: MMs00210698

Type: Neutral
Formula: C₁₇H₁₇Cl₂N₃O₃

SMILES:

Clc1cc(NC(=O)CN2CCN(CC2)C(=O)c2occc2)cc(Cl)c1

InChI:

InChI=1/C17H17Cl2N3O3/c18-12-8-13(19)10-14(9-12)20-16(23)11-21-3-5-22(6-4-21)17(24)15-2-1-7-25-15/h1-2,7-10H,3-6,11H2,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.504 kcal/mol

Physical Properties
Molecular Weight: 382.247 g/mol	logS: -4.68833	SlogP: 2.9829	Reactive groups: 0

Topological Properties
Globularity: 0.0609694	Sterimol/B1: 2.94149	Sterimol/B2: 3.49952	Sterimol/B3: 5.51946
Sterimol/B4: 7.50813	Sterimol/L: 17.7456

Surface and Volume Properties
Accessible surface: 623.581	Positive charged surface: 328.843	Negative charged surface: 294.738	Volume: 330.25
Hydrophobic surface: 548.084	Hydrophilic surface: 75.497

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

MMs00210699
ASINEX-ZINC00893712