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MMsINC code: MMs00967526

Type: Neutral
Formula: C₁₇H₂₀ClN₃O₃

SMILES:

Clc1cc2c([nH]c(C(O)=O)c2CC(=O)N2CCN(CC2)CC)cc1

InChI:

InChI=1/C17H20ClN3O3/c1-2-20-5-7-21(8-6-20)15(22)10-13-12-9-11(18)3-4-14(12)19-16(13)17(23)24/h3-4,9,19H,2,5-8,10H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2856 kcal/mol

Physical Properties
Molecular Weight: 349.818 g/mol	logS: -3.00694	SlogP: 2.22607	Reactive groups: 0

Topological Properties
Globularity: 0.0768264	Sterimol/B1: 2.4186	Sterimol/B2: 4.93492	Sterimol/B3: 6.33936
Sterimol/B4: 6.52117	Sterimol/L: 16.2193

Surface and Volume Properties
Accessible surface: 588.767	Positive charged surface: 372.522	Negative charged surface: 212.625	Volume: 318.25
Hydrophobic surface: 432.258	Hydrophilic surface: 156.509

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.