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MMsINC code: MMs01377781

Type: Ionized
Formula: C₁₈H₂₂ClN₂O+

SMILES:

Clc1cc(ccc1)C[NH+](CC(=O)NC(C)c1ccccc1)C

InChI:

InChI=1/C18H21ClN2O/c1-14(16-8-4-3-5-9-16)20-18(22)13-21(2)12-15-7-6-10-17(19)11-15/h3-11,14H,12-13H2,1-2H3,(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)=54.1434 kcal/mol

Physical Properties
Molecular Weight: 317.84 g/mol	logS: -4.23391	SlogP: 2.594	Reactive groups: 0

Topological Properties
Globularity: 0.0578882	Sterimol/B1: 2.08444	Sterimol/B2: 3.38126	Sterimol/B3: 3.70255
Sterimol/B4: 6.42078	Sterimol/L: 18.0849

Surface and Volume Properties
Accessible surface: 609.349	Positive charged surface: 362.392	Negative charged surface: 246.956	Volume: 324.25
Hydrophobic surface: 526.479	Hydrophilic surface: 82.87

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:

MMs01377780
ENAMINE-ZINC03332743