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MMsINC code: MMs01676174

Type: Ionized
Formula: C₂₁H₂₃ClN₃O₂+

SMILES:

Clc1ccc(cc1)\C=C(/NC(=O)c1ccccc1)\C(=O)N1CC[NH+](CC1)C

InChI:

InChI=1/C21H22ClN3O2/c1-24-11-13-25(14-12-24)21(27)19(15-16-7-9-18(22)10-8-16)23-20(26)17-5-3-2-4-6-17/h2-10,15H,11-14H2,1H3,(H,23,26)/p+1/b19-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.873 kcal/mol

Physical Properties
Molecular Weight: 384.887 g/mol	logS: -4.69349	SlogP: 1.4678	Reactive groups: 0

Topological Properties
Globularity: 0.145521	Sterimol/B1: 2.37454	Sterimol/B2: 3.11823	Sterimol/B3: 4.67105
Sterimol/B4: 9.27419	Sterimol/L: 17.7811

Surface and Volume Properties
Accessible surface: 641.353	Positive charged surface: 404.554	Negative charged surface: 236.799	Volume: 373
Hydrophobic surface: 559.624	Hydrophilic surface: 81.729

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs01676173
ENAMINE-ZINC06578486