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MMsINC code: MMs03160179

Type: Ionized
Formula: C₁₆H₂₃ClN₃O₂+

SMILES:

Clc1ccc(cc1)CNC(=O)C(=O)NCC1[NH+](CCC1)CC

InChI:

InChI=1/C16H22ClN3O2/c1-2-20-9-3-4-14(20)11-19-16(22)15(21)18-10-12-5-7-13(17)8-6-12/h5-8,14H,2-4,9-11H2,1H3,(H,18,21)(H,19,22)/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2765 kcal/mol

Physical Properties
Molecular Weight: 324.832 g/mol	logS: -3.19096	SlogP: 0.406	Reactive groups: 0

Topological Properties
Globularity: 0.0416888	Sterimol/B1: 3.24843	Sterimol/B2: 3.67311	Sterimol/B3: 3.6999
Sterimol/B4: 5.28412	Sterimol/L: 19.3997

Surface and Volume Properties
Accessible surface: 605.674	Positive charged surface: 388.07	Negative charged surface: 217.603	Volume: 316.625
Hydrophobic surface: 466.549	Hydrophilic surface: 139.125

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs03160178
PUBCHEM-ZINC04700656