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MMsINC code: MMs01264980

Type: Ionized
Formula: C₁₉H₂₂ClN₂O+

SMILES:

Clc1cc(ccc1)\C=C\C(=O)NCC([NH+](C)C)c1ccccc1

InChI:

InChI=1/C19H21ClN2O/c1-22(2)18(16-8-4-3-5-9-16)14-21-19(23)12-11-15-7-6-10-17(20)13-15/h3-13,18H,14H2,1-2H3,(H,21,23)/p+1/b12-11+/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6275 kcal/mol

Physical Properties
Molecular Weight: 329.851 g/mol	logS: -4.41252	SlogP: 2.4507	Reactive groups: 0

Topological Properties
Globularity: 0.0673972	Sterimol/B1: 2.46014	Sterimol/B2: 3.00331	Sterimol/B3: 4.44697
Sterimol/B4: 7.23809	Sterimol/L: 18.9448

Surface and Volume Properties
Accessible surface: 614.856	Positive charged surface: 373.612	Negative charged surface: 241.244	Volume: 335.625
Hydrophobic surface: 541.92	Hydrophilic surface: 72.936

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

search links for this molecule:

Parent related molecule:

MMs01264979
ENAMINE-ZINC02635033