MMsINC Database Search


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MMsINC code: MMs02318422

Type: Ionized
Formula: C₁₄H₂₄N₃+

SMILES:

[NH+](CCNC(=N)c1ccccc1C)(CC)CC

InChI:

InChI=1/C14H23N3/c1-4-17(5-2)11-10-16-14(15)13-9-7-6-8-12(13)3/h6-9H,4-5,10-11H2,1-3H3,(H2,15,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5653 kcal/mol

Physical Properties
Molecular Weight: 234.367 g/mol	logS: -2.73361	SlogP: 0.83469	Reactive groups: 0

Topological Properties
Globularity: 0.0593129	Sterimol/B1: 2.96389	Sterimol/B2: 3.53524	Sterimol/B3: 3.89499
Sterimol/B4: 5.37522	Sterimol/L: 15.2638

Surface and Volume Properties
Accessible surface: 525.395	Positive charged surface: 366.621	Negative charged surface: 158.775	Volume: 269.5
Hydrophobic surface: 412.301	Hydrophilic surface: 113.094

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02318420
NCID-ZINC01685206