MMsINC Database Search


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MMsINC code: MMs00100694

Type: Ionized
Formula: C₁₅H₂₀N₃O+

SMILES:

o1cccc1CN1CC[NH+](CC1)Cc1cccnc1

InChI:

InChI=1/C15H19N3O/c1-3-14(11-16-5-1)12-17-6-8-18(9-7-17)13-15-4-2-10-19-15/h1-5,10-11H,6-9,12-13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4262 kcal/mol

Physical Properties
Molecular Weight: 258.345 g/mol	logS: -1.54	SlogP: 1.1081	Reactive groups: 0

Topological Properties
Globularity: 0.0949528	Sterimol/B1: 2.42817	Sterimol/B2: 3.4757	Sterimol/B3: 4.85062
Sterimol/B4: 5.36881	Sterimol/L: 15.1066

Surface and Volume Properties
Accessible surface: 519.211	Positive charged surface: 381.387	Negative charged surface: 137.824	Volume: 268.5
Hydrophobic surface: 465.379	Hydrophilic surface: 53.832

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00100693
ASINEX-ZINC00255897