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MMsINC code: MMs02443538

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2845 kcal/mol

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

Topological Properties
Globularity: 0.0733758	Sterimol/B1: 3.83468	Sterimol/B2: 3.93887	Sterimol/B3: 3.97276
Sterimol/B4: 10.7236	Sterimol/L: 18.1948

Surface and Volume Properties
Accessible surface: 709.349	Positive charged surface: 418.665	Negative charged surface: 290.683	Volume: 385.125
Hydrophobic surface: 413.692	Hydrophilic surface: 295.657

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

MMs02443539
NCID-ZINC05121313