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MMsINC code: MMs00996146

Type: Ionized
Formula: C₁₈H₂₀ClN₂O₃+

SMILES:

Clc1cc2c(oc(C(=O)NCC([NH+](C)C)c3occc3)c2C)cc1

InChI:

InChI=1/C18H19ClN2O3/c1-11-13-9-12(19)6-7-15(13)24-17(11)18(22)20-10-14(21(2)3)16-5-4-8-23-16/h4-9,14H,10H2,1-3H3,(H,20,22)/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.208 kcal/mol

Physical Properties
Molecular Weight: 347.822 g/mol	logS: -5.41699	SlogP: 2.69872	Reactive groups: 0

Topological Properties
Globularity: 0.0541266	Sterimol/B1: 2.08407	Sterimol/B2: 3.36086	Sterimol/B3: 3.97412
Sterimol/B4: 7.16303	Sterimol/L: 18.5256

Surface and Volume Properties
Accessible surface: 596.04	Positive charged surface: 367.394	Negative charged surface: 224.091	Volume: 327.5
Hydrophobic surface: 525.563	Hydrophilic surface: 70.477

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00996145
CHEMDIV-ZINC05451521