MMsINC Database Search


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MMsINC code: MMs01436826

Type: Neutral
Formula: C₁₆H₁₈ClN₃O₃

SMILES:

Clc1cc(NC(=O)CN2C(=O)C(NC2=O)(C)C2CC2)c(cc1)C

InChI:

InChI=1/C16H18ClN3O3/c1-9-3-6-11(17)7-12(9)18-13(21)8-20-14(22)16(2,10-4-5-10)19-15(20)23/h3,6-7,10H,4-5,8H2,1-2H3,(H,18,21)(H,19,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5822 kcal/mol

Physical Properties
Molecular Weight: 335.791 g/mol	logS: -3.8816	SlogP: 2.30742	Reactive groups: 0

Topological Properties
Globularity: 0.0596282	Sterimol/B1: 2.01178	Sterimol/B2: 3.2089	Sterimol/B3: 4.8624
Sterimol/B4: 7.88059	Sterimol/L: 16.3422

Surface and Volume Properties
Accessible surface: 566.259	Positive charged surface: 306.06	Negative charged surface: 260.2	Volume: 306
Hydrophobic surface: 399.722	Hydrophilic surface: 166.537

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.