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MMsINC code: MMs00943544

Type: Ionized
Formula: C₁₈H₂₅ClN₃O₂+

SMILES:

Clc1ccccc1CN1C(CCC1=O)C(=O)NCC[NH+]1CCCC1

InChI:

InChI=1/C18H24ClN3O2/c19-15-6-2-1-5-14(15)13-22-16(7-8-17(22)23)18(24)20-9-12-21-10-3-4-11-21/h1-2,5-6,16H,3-4,7-13H2,(H,20,24)/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0628 kcal/mol

Physical Properties
Molecular Weight: 350.87 g/mol	logS: -2.99029	SlogP: 0.8923	Reactive groups: 0

Topological Properties
Globularity: 0.0552023	Sterimol/B1: 2.91642	Sterimol/B2: 3.82035	Sterimol/B3: 4.1138
Sterimol/B4: 7.62936	Sterimol/L: 17.1339

Surface and Volume Properties
Accessible surface: 608.316	Positive charged surface: 420.07	Negative charged surface: 188.247	Volume: 342.5
Hydrophobic surface: 502.101	Hydrophilic surface: 106.215

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00943543
CHEMDIV-ZINC04712517