MMsINC Database Search


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MMsINC code: MMs01942591

Type: Ionized
Formula: C₁₆H₂₁ClN₃O+

SMILES:

Clc1cc2cc([nH]c2cc1)C(=O)N(C)C1CC[NH+](CC1)C

InChI:

InChI=1/C16H20ClN3O/c1-19-7-5-13(6-8-19)20(2)16(21)15-10-11-9-12(17)3-4-14(11)18-15/h3-4,9-10,13,18H,5-8H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.3855 kcal/mol

Physical Properties
Molecular Weight: 306.817 g/mol	logS: -3.02801	SlogP: 1.5704	Reactive groups: 0

Topological Properties
Globularity: 0.0378244	Sterimol/B1: 3.06508	Sterimol/B2: 3.70521	Sterimol/B3: 4.04113
Sterimol/B4: 4.0971	Sterimol/L: 18.3424

Surface and Volume Properties
Accessible surface: 549.798	Positive charged surface: 364.235	Negative charged surface: 179.901	Volume: 299.25
Hydrophobic surface: 456.809	Hydrophilic surface: 92.989

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

search links for this molecule:

Parent related molecule:

MMs01942590
IBS-ZINC05347569