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MMsINC code: MMs00067328

Type: Ionized
Formula: C₁₆H₁₉ClN₃O₃+

SMILES:

Clc1cc(N2C(=O)C([NH+]3CCC(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)/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4916 kcal/mol

Physical Properties
Molecular Weight: 336.799 g/mol	logS: -3.09426	SlogP: -0.2479	Reactive groups: 0

Topological Properties
Globularity: 0.106091	Sterimol/B1: 2.31256	Sterimol/B2: 2.93762	Sterimol/B3: 5.00342
Sterimol/B4: 6.83202	Sterimol/L: 16.6727

Surface and Volume Properties
Accessible surface: 552.949	Positive charged surface: 327.754	Negative charged surface: 225.194	Volume: 305
Hydrophobic surface: 379.035	Hydrophilic surface: 173.914

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

search links for this molecule:

Parent related molecule:

MMs00067327
ASINEX-ZINC00062530