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MMsINC code: MMs03027954

Type: Ionized
Formula: C₁₉H₂₃ClN₃O₂+

SMILES:

Clc1ccc(cc1)C(=O)Nc1cc(C[NH+]2CCN(CC2)C)c(O)cc1

InChI:

InChI=1/C19H22ClN3O2/c1-22-8-10-23(11-9-22)13-15-12-17(6-7-18(15)24)21-19(25)14-2-4-16(20)5-3-14/h2-7,12,24H,8-11,13H2,1H3,(H,21,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6705 kcal/mol

Physical Properties
Molecular Weight: 360.865 g/mol	logS: -3.621	SlogP: 1.8946	Reactive groups: 0

Topological Properties
Globularity: 0.0447955	Sterimol/B1: 2.6914	Sterimol/B2: 3.83151	Sterimol/B3: 4.98562
Sterimol/B4: 5.75335	Sterimol/L: 20.5688

Surface and Volume Properties
Accessible surface: 631.489	Positive charged surface: 421.034	Negative charged surface: 210.454	Volume: 346.5
Hydrophobic surface: 543.029	Hydrophilic surface: 88.46

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs03027953
PUBCHEM-ZINC03631974