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MMsINC code: MMs01982912

Type: Ionized
Formula: C₁₉H₂₅ClN₃O₂+

SMILES:

Clc1ccc(cc1)COCC(O)C[NH+]1CCN(CC1)c1ncccc1

InChI:

InChI=1/C19H24ClN3O2/c20-17-6-4-16(5-7-17)14-25-15-18(24)13-22-9-11-23(12-10-22)19-3-1-2-8-21-19/h1-8,18,24H,9-15H2/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1117 kcal/mol

Physical Properties
Molecular Weight: 362.881 g/mol	logS: -2.83004	SlogP: 1.284	Reactive groups: 0

Topological Properties
Globularity: 0.0307031	Sterimol/B1: 3.09737	Sterimol/B2: 3.3062	Sterimol/B3: 3.72638
Sterimol/B4: 5.66231	Sterimol/L: 21.707

Surface and Volume Properties
Accessible surface: 659.584	Positive charged surface: 452.431	Negative charged surface: 207.154	Volume: 356
Hydrophobic surface: 581.955	Hydrophilic surface: 77.629

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:

MMs01982911
IFLAB-ZINC01015818