MMsINC Database Search


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MMsINC code: MMs00655815

Type: Neutral
Formula: C₁₇H₂₀ClN₃O₂

SMILES:

Clc1ccc(cc1)-c1nc(on1)CCC(=O)NC1CCCCC1

InChI:

InChI=1/C17H20ClN3O2/c18-13-8-6-12(7-9-13)17-20-16(23-21-17)11-10-15(22)19-14-4-2-1-3-5-14/h6-9,14H,1-5,10-11H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0282 kcal/mol

Physical Properties
Molecular Weight: 333.819 g/mol	logS: -5.47868	SlogP: 3.77147	Reactive groups: 0

Topological Properties
Globularity: 0.0334641	Sterimol/B1: 3.13704	Sterimol/B2: 3.15644	Sterimol/B3: 3.80821
Sterimol/B4: 5.31769	Sterimol/L: 20.56

Surface and Volume Properties
Accessible surface: 606.522	Positive charged surface: 370.883	Negative charged surface: 235.639	Volume: 312.5
Hydrophobic surface: 519.792	Hydrophilic surface: 86.73

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.