MMsINC Database Search


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MMsINC code: MMs01458014

Type: Neutral
Formula: C₁₆H₂₀ClN₃O₃

SMILES:

Clc1ccccc1C1(NC(=O)N(CC(=O)NC(C)(C)C)C1=O)C

InChI:

InChI=1/C16H20ClN3O3/c1-15(2,3)18-12(21)9-20-13(22)16(4,19-14(20)23)10-7-5-6-8-11(10)17/h5-8H,9H2,1-4H3,(H,18,21)(H,19,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9122 kcal/mol

Physical Properties
Molecular Weight: 337.807 g/mol	logS: -4.01809	SlogP: 2.3332	Reactive groups: 0

Topological Properties
Globularity: 0.136798	Sterimol/B1: 2.51991	Sterimol/B2: 4.11448	Sterimol/B3: 4.57688
Sterimol/B4: 7.47518	Sterimol/L: 13.5722

Surface and Volume Properties
Accessible surface: 561.576	Positive charged surface: 334.471	Negative charged surface: 227.105	Volume: 306
Hydrophobic surface: 388.019	Hydrophilic surface: 173.557

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.