MMsINC Database Search


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MMsINC code: MMs01523318

Type: Neutral
Formula: C₁₆H₁₈ClN₃O₃

SMILES:

Clc1cc(NC(=O)CN2C(=O)C3(NC2=O)CCCC3)ccc1C

InChI:

InChI=1/C16H18ClN3O3/c1-10-4-5-11(8-12(10)17)18-13(21)9-20-14(22)16(19-15(20)23)6-2-3-7-16/h4-5,8H,2-3,6-7,9H2,1H3,(H,18,21)(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8037 kcal/mol

Physical Properties
Molecular Weight: 335.791 g/mol	logS: -3.8816	SlogP: 2.45152	Reactive groups: 0

Topological Properties
Globularity: 0.0704608	Sterimol/B1: 2.66895	Sterimol/B2: 4.152	Sterimol/B3: 4.28755
Sterimol/B4: 5.90386	Sterimol/L: 16.6002

Surface and Volume Properties
Accessible surface: 564.92	Positive charged surface: 331.682	Negative charged surface: 233.238	Volume: 298.875
Hydrophobic surface: 434.997	Hydrophilic surface: 129.923

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.