MMsINC Database Search


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MMsINC code: MMs02352687

Type: Neutral
Formula: C₁₆H₂₂N₃+

SMILES:

[NH+](CC\N=C\c1c2c(ncc1)cccc2)(CC)CC

InChI:

InChI=1/C16H21N3/c1-3-19(4-2)12-11-17-13-14-9-10-18-16-8-6-5-7-15(14)16/h5-10,13H,3-4,11-12H2,1-2H3/p+1/b17-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1203 kcal/mol

Physical Properties
Molecular Weight: 256.373 g/mol	logS: -2.60222	SlogP: 1.5784	Reactive groups: 0

Topological Properties
Globularity: 0.0551417	Sterimol/B1: 2.77448	Sterimol/B2: 3.23809	Sterimol/B3: 4.51186
Sterimol/B4: 6.37366	Sterimol/L: 15.6186

Surface and Volume Properties
Accessible surface: 546.782	Positive charged surface: 394.951	Negative charged surface: 146.243	Volume: 282.625
Hydrophobic surface: 449.826	Hydrophilic surface: 96.956

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:

Ions/Tautomers related molecules

MMs02352688
NCID-ZINC01729569