MMsINC Database Search


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MMsINC code: MMs01844221

Type: Neutral
Formula: C₁₆H₁₈ClN₃O₂

SMILES:

Clc1ccc(cc1)-c1nc(on1)CCC(=O)NC1CCCC1

InChI:

InChI=1/C16H18ClN3O2/c17-12-7-5-11(6-8-12)16-19-15(22-20-16)10-9-14(21)18-13-3-1-2-4-13/h5-8,13H,1-4,9-10H2,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4426 kcal/mol

Physical Properties
Molecular Weight: 319.792 g/mol	logS: -4.96346	SlogP: 3.38137	Reactive groups: 0

Topological Properties
Globularity: 0.0380954	Sterimol/B1: 2.70338	Sterimol/B2: 3.44657	Sterimol/B3: 4.15073
Sterimol/B4: 5.0602	Sterimol/L: 19.5877

Surface and Volume Properties
Accessible surface: 584.341	Positive charged surface: 345.093	Negative charged surface: 239.248	Volume: 297.5
Hydrophobic surface: 499.154	Hydrophilic surface: 85.187

Pharmacophoric Properties
Hydrogen bond donors: 1	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.