MMsINC Database Search


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MMsINC code: MMs01520141

Type: Neutral
Formula: C₁₆H₁₉Cl₂N₃O₃

SMILES:

Clc1cc(Cl)ccc1CNC(=O)CN1C(=O)C(NC1=O)CC(C)C

InChI:

InChI=1/C16H19Cl2N3O3/c1-9(2)5-13-15(23)21(16(24)20-13)8-14(22)19-7-10-3-4-11(17)6-12(10)18/h3-4,6,9,13H,5,7-8H2,1-2H3,(H,19,22)(H,20,24)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.408 kcal/mol

Physical Properties
Molecular Weight: 372.252 g/mol	logS: -5.00296	SlogP: 2.8425	Reactive groups: 0

Topological Properties
Globularity: 0.0376021	Sterimol/B1: 2.37237	Sterimol/B2: 2.79549	Sterimol/B3: 4.20607
Sterimol/B4: 5.51739	Sterimol/L: 20.3607

Surface and Volume Properties
Accessible surface: 620.185	Positive charged surface: 317.481	Negative charged surface: 302.704	Volume: 327.75
Hydrophobic surface: 429.91	Hydrophilic surface: 190.275

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.