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MMsINC code: MMs00067329

Type: Neutral
Formula: C₁₆H₁₈ClN₃O₃

SMILES:

Clc1cc(N2C(=O)C(N3CCC(CC3)C(=O)N)CC2=O)ccc1

InChI:

InChI=1/C16H18ClN3O3/c17-11-2-1-3-12(8-11)20-14(21)9-13(16(20)23)19-6-4-10(5-7-19)15(18)22/h1-3,8,10,13H,4-7,9H2,(H2,18,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.13 kcal/mol

Physical Properties
Molecular Weight: 335.791 g/mol	logS: -3.11865	SlogP: 1.1692	Reactive groups: 0

Topological Properties
Globularity: 0.129481	Sterimol/B1: 2.46363	Sterimol/B2: 3.98336	Sterimol/B3: 4.62719
Sterimol/B4: 6.78377	Sterimol/L: 15.7587

Surface and Volume Properties
Accessible surface: 544.961	Positive charged surface: 305.033	Negative charged surface: 239.929	Volume: 296.125
Hydrophobic surface: 383.492	Hydrophilic surface: 161.469

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00067330
ASINEX-ZINC00062531