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MMsINC code: MMs00367159

Type: Neutral
Formula: C₁₆H₂₀ClN₃O₂

SMILES:

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

InChI:

InChI=1/C16H20ClN3O2/c1-18-6-8-19(9-7-18)16(22)12-10-15(21)20(11-12)14-4-2-13(17)3-5-14/h2-5,12H,6-11H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.802 kcal/mol

Physical Properties
Molecular Weight: 321.808 g/mol	logS: -2.11582	SlogP: 1.4669	Reactive groups: 0

Topological Properties
Globularity: 0.0438452	Sterimol/B1: 2.41341	Sterimol/B2: 3.77909	Sterimol/B3: 4.15883
Sterimol/B4: 4.5014	Sterimol/L: 18.7112

Surface and Volume Properties
Accessible surface: 547.636	Positive charged surface: 362.352	Negative charged surface: 185.284	Volume: 299.25
Hydrophobic surface: 481.756	Hydrophilic surface: 65.88

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

MMs00367160
ASINEX-ZINC04731834