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MMsINC code: MMs01122961

Type: Neutral
Formula: C₁₇H₂₀ClN₃O₂

SMILES:

Clc1ccc(cc1)-c1nc(on1)C1N(CCCC1)C(=O)CCC

InChI:

InChI=1/C17H20ClN3O2/c1-2-5-15(22)21-11-4-3-6-14(21)17-19-16(20-23-17)12-7-9-13(18)10-8-12/h7-10,14H,2-6,11H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5031 kcal/mol

Physical Properties
Molecular Weight: 333.819 g/mol	logS: -5.43666	SlogP: 4.3392	Reactive groups: 0

Topological Properties
Globularity: 0.0836713	Sterimol/B1: 2.40356	Sterimol/B2: 3.6567	Sterimol/B3: 3.89653
Sterimol/B4: 9.75054	Sterimol/L: 16.5255

Surface and Volume Properties
Accessible surface: 585.657	Positive charged surface: 358.909	Negative charged surface: 226.748	Volume: 309.75
Hydrophobic surface: 513.619	Hydrophilic surface: 72.038

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.