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MMsINC code: MMs03774428

Type: Neutral
Formula: C₁₇H₁₇Cl₂N₃O₃

SMILES:

Clc1c(NC(=O)CN2CCN(CC2)C(=O)c2occc2)cccc1Cl

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.535 kcal/mol

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

Topological Properties
Globularity: 0.0413849	Sterimol/B1: 2.28028	Sterimol/B2: 2.44424	Sterimol/B3: 4.79068
Sterimol/B4: 5.61746	Sterimol/L: 20.2061

Surface and Volume Properties
Accessible surface: 608.632	Positive charged surface: 330.737	Negative charged surface: 277.895	Volume: 329.625
Hydrophobic surface: 544.739	Hydrophilic surface: 63.893

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

MMs03774429
PUBCHEM-ZINC06505318