MMsINC Database Search


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MMsINC code: MMs03823365

Type: Ionized
Formula: C₁₅H₂₂N₃+

SMILES:

[NH+](Cc1cn[nH]c1-c1ccccc1)(CCCC)C

InChI:

InChI=1/C15H21N3/c1-3-4-10-18(2)12-14-11-16-17-15(14)13-8-6-5-7-9-13/h5-9,11H,3-4,10,12H2,1-2H3,(H,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.829 kcal/mol

Physical Properties
Molecular Weight: 244.362 g/mol	logS: -3.10736	SlogP: 2.1579	Reactive groups: 0

Topological Properties
Globularity: 0.161355	Sterimol/B1: 3.31684	Sterimol/B2: 3.99968	Sterimol/B3: 5.38198
Sterimol/B4: 5.728	Sterimol/L: 13.632

Surface and Volume Properties
Accessible surface: 507.863	Positive charged surface: 380.325	Negative charged surface: 127.538	Volume: 271.5
Hydrophobic surface: 400.479	Hydrophilic surface: 107.384

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03823364
PUBCHEM-ZINC06620750