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MMsINC code: MMs03408686

Type: Neutral
Formula: C₁₉H₂₈Cl₂N₂O₃

SMILES:

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

InChI:

InChI=1/C19H28Cl2N2O3/c1-2-3-4-5-18(24)22-17(19(25)26)14-15-6-8-16(9-7-15)23(12-10-20)13-11-21/h6-9,17H,2-5,10-14H2,1H3,(H,22,24)(H,25,26)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7513 kcal/mol

Physical Properties
Molecular Weight: 403.35 g/mol	logS: -4.80108	SlogP: 3.66277	Reactive groups: 1

Topological Properties
Globularity: 0.123258	Sterimol/B1: 2.2372	Sterimol/B2: 5.30722	Sterimol/B3: 5.82022
Sterimol/B4: 10.9228	Sterimol/L: 16.1021

Surface and Volume Properties
Accessible surface: 707.844	Positive charged surface: 420.518	Negative charged surface: 287.326	Volume: 384.625
Hydrophobic surface: 414.477	Hydrophilic surface: 293.367

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs03408687
PUBCHEM-ZINC05837280