MMsINC Database Search


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MMsINC code: MMs01520153

Type: Neutral
Formula: C₁₆H₂₀ClN₃O₃

SMILES:

Clc1cccc(NC(=O)CN2C(=O)C(NC2=O)CC(C)C)c1C

InChI:

InChI=1/C16H20ClN3O3/c1-9(2)7-13-15(22)20(16(23)19-13)8-14(21)18-12-6-4-5-11(17)10(12)3/h4-6,9,13H,7-8H2,1-3H3,(H,18,21)(H,19,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0444 kcal/mol

Physical Properties
Molecular Weight: 337.807 g/mol	logS: -4.4851	SlogP: 2.55342	Reactive groups: 0

Topological Properties
Globularity: 0.0582152	Sterimol/B1: 3.04336	Sterimol/B2: 3.22881	Sterimol/B3: 4.12964
Sterimol/B4: 6.3769	Sterimol/L: 16.9632

Surface and Volume Properties
Accessible surface: 576.175	Positive charged surface: 337.698	Negative charged surface: 238.477	Volume: 307.875
Hydrophobic surface: 401.941	Hydrophilic surface: 174.234

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.