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MMsINC code: MMs01941142

Type: Ionized
Formula: C₁₆H₂₁ClN₃O+

SMILES:

Clc1cc2cc([nH]c2cc1)C(=O)NCC1[NH+](CCC1)CC

InChI:

InChI=1/C16H20ClN3O/c1-2-20-7-3-4-13(20)10-18-16(21)15-9-11-8-12(17)5-6-14(11)19-15/h5-6,8-9,13,19H,2-4,7,10H2,1H3,(H,18,21)/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.9014 kcal/mol

Physical Properties
Molecular Weight: 306.817 g/mol	logS: -3.46121	SlogP: 1.6183	Reactive groups: 0

Topological Properties
Globularity: 0.0383925	Sterimol/B1: 2.55506	Sterimol/B2: 3.12502	Sterimol/B3: 3.76838
Sterimol/B4: 6.17354	Sterimol/L: 18.3813

Surface and Volume Properties
Accessible surface: 563.797	Positive charged surface: 347.958	Negative charged surface: 210.25	Volume: 298.5
Hydrophobic surface: 462.755	Hydrophilic surface: 101.042

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01941141
IBS-ZINC05345336