MMsINC Database Search


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MMsINC code: MMs01724912

Type: Ionized
Formula: C₁₄H₂₀N₃O+

SMILES:

o1nc(nc1CC[NH+](CC)CC)-c1ccccc1

InChI:

InChI=1/C14H19N3O/c1-3-17(4-2)11-10-13-15-14(16-18-13)12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5404 kcal/mol

Physical Properties
Molecular Weight: 246.334 g/mol	logS: -3.74668	SlogP: 1.20377	Reactive groups: 0

Topological Properties
Globularity: 0.068372	Sterimol/B1: 2.61811	Sterimol/B2: 2.8778	Sterimol/B3: 4.58491
Sterimol/B4: 5.62627	Sterimol/L: 15.8805

Surface and Volume Properties
Accessible surface: 513.988	Positive charged surface: 340.474	Negative charged surface: 173.514	Volume: 262
Hydrophobic surface: 411.087	Hydrophilic surface: 102.901

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

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Parent related molecule:

MMs01724911
FDA-ZINC00001874