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MMsINC code: MMs00367175

Type: Neutral
Formula: C₁₇H₂₂ClN₃O₂

SMILES:

Clc1ccc(N2CC(CC2=O)C(=O)N2CCN(CC2)CC)cc1

InChI:

InChI=1/C17H22ClN3O2/c1-2-19-7-9-20(10-8-19)17(23)13-11-16(22)21(12-13)15-5-3-14(18)4-6-15/h3-6,13H,2,7-12H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3667 kcal/mol

Physical Properties
Molecular Weight: 335.835 g/mol	logS: -2.44303	SlogP: 1.857	Reactive groups: 0

Topological Properties
Globularity: 0.097853	Sterimol/B1: 3.55378	Sterimol/B2: 3.65664	Sterimol/B3: 4.66593
Sterimol/B4: 4.73233	Sterimol/L: 18.1075

Surface and Volume Properties
Accessible surface: 573.027	Positive charged surface: 364.765	Negative charged surface: 208.262	Volume: 316.25
Hydrophobic surface: 488.302	Hydrophilic surface: 84.725

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

MMs00367176
ASINEX-ZINC04731847