MMsINC Database Search


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MMsINC code: MMs02368691

Type: Neutral
Formula: C₁₅H₂₁Cl₂N₃O₃

SMILES:

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

InChI:

InChI=1/C15H21Cl2N3O3/c16-7-9-20(10-8-17)12-3-1-11(2-4-12)19-15(23)13(18)5-6-14(21)22/h1-4,13H,5-10,18H2,(H,19,23)(H,21,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.467 kcal/mol

Physical Properties
Molecular Weight: 362.257 g/mol	logS: -2.81583	SlogP: 2.1012	Reactive groups: 1

Topological Properties
Globularity: 0.0616432	Sterimol/B1: 3.56517	Sterimol/B2: 3.59858	Sterimol/B3: 5.25585
Sterimol/B4: 5.6808	Sterimol/L: 18.2408

Surface and Volume Properties
Accessible surface: 628.498	Positive charged surface: 349.494	Negative charged surface: 279.004	Volume: 324.75
Hydrophobic surface: 285.636	Hydrophilic surface: 342.862

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: no related molecules available.