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MMsINC code: MMs01122966

Type: Neutral
Formula: C₁₇H₂₀ClN₃O₂

SMILES:

Clc1ccc(cc1)-c1nc(on1)C1CCN(CC1)C(=O)CCC

InChI:

InChI=1/C17H20ClN3O2/c1-2-3-15(22)21-10-8-13(9-11-21)17-19-16(20-23-17)12-4-6-14(18)7-5-12/h4-7,13H,2-3,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.017 kcal/mol

Physical Properties
Molecular Weight: 333.819 g/mol	logS: -5.17092	SlogP: 3.8961	Reactive groups: 0

Topological Properties
Globularity: 0.0435911	Sterimol/B1: 2.45256	Sterimol/B2: 3.07071	Sterimol/B3: 3.66796
Sterimol/B4: 5.76271	Sterimol/L: 20.944

Surface and Volume Properties
Accessible surface: 593.982	Positive charged surface: 357.824	Negative charged surface: 236.158	Volume: 313.125
Hydrophobic surface: 498.82	Hydrophilic surface: 95.162

Pharmacophoric Properties
Hydrogen bond donors: 0	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.