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MMsINC code: MMs03217320

Type: Neutral
Formula: C₁₆H₂₁Cl₂N₃O₄

SMILES:

ClCCN(CCCl)c1ccc(cc1)CC(=O)NC(CC(=O)N)C(O)=O

InChI:

InChI=1/C16H21Cl2N3O4/c17-5-7-21(8-6-18)12-3-1-11(2-4-12)9-15(23)20-13(16(24)25)10-14(19)22/h1-4,13H,5-10H2,(H2,19,22)(H,20,23)(H,24,25)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.228 kcal/mol

Physical Properties
Molecular Weight: 390.267 g/mol	logS: -3.20677	SlogP: 0.95787	Reactive groups: 1

Topological Properties
Globularity: 0.0703663	Sterimol/B1: 2.87837	Sterimol/B2: 3.6556	Sterimol/B3: 4.93695
Sterimol/B4: 7.07259	Sterimol/L: 17.6307

Surface and Volume Properties
Accessible surface: 651.179	Positive charged surface: 362.385	Negative charged surface: 288.794	Volume: 342.25
Hydrophobic surface: 280.67	Hydrophilic surface: 370.509

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03217321
PUBCHEM-ZINC05161853