MMsINC Database Search


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MMsINC code: MMs01502461

Type: Neutral
Formula: C₁₆H₁₉ClN₄O₄

SMILES:

Clc1ccc(cc1)C1(NC(=O)N(CC(=O)NC(=O)NC(C)C)C1=O)C

InChI:

InChI=1/C16H19ClN4O4/c1-9(2)18-14(24)19-12(22)8-21-13(23)16(3,20-15(21)25)10-4-6-11(17)7-5-10/h4-7,9H,8H2,1-3H3,(H,20,25)(H2,18,19,22,24)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.7267 kcal/mol

Physical Properties
Molecular Weight: 366.805 g/mol	logS: -3.91941	SlogP: 1.6527	Reactive groups: 0

Topological Properties
Globularity: 0.0759399	Sterimol/B1: 2.5689	Sterimol/B2: 5.16893	Sterimol/B3: 5.39035
Sterimol/B4: 6.04583	Sterimol/L: 15.7922

Surface and Volume Properties
Accessible surface: 614.786	Positive charged surface: 344.436	Negative charged surface: 270.351	Volume: 321.5
Hydrophobic surface: 379.915	Hydrophilic surface: 234.871

Pharmacophoric Properties
Hydrogen bond donors: 3	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.