MMsINC Database Search


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MMsINC code: MMs00788567

Type: Neutral
Formula: C₁₇H₂₀ClN₃O₂

SMILES:

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

InChI:

InChI=1/C17H20ClN3O2/c18-13-10-8-12(9-11-13)17-20-16(23-21-17)7-3-6-15(22)19-14-4-1-2-5-14/h8-11,14H,1-7H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0268 kcal/mol

Physical Properties
Molecular Weight: 333.819 g/mol	logS: -5.16523	SlogP: 3.77147	Reactive groups: 0

Topological Properties
Globularity: 0.0397954	Sterimol/B1: 2.92055	Sterimol/B2: 3.33499	Sterimol/B3: 4.67722
Sterimol/B4: 4.87978	Sterimol/L: 20.8253

Surface and Volume Properties
Accessible surface: 616.625	Positive charged surface: 375.318	Negative charged surface: 241.307	Volume: 313.875
Hydrophobic surface: 530.115	Hydrophilic surface: 86.51

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.