MMsINC Database Search


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MMsINC code: MMs00257208

Type: Neutral
Formula: C₁₆H₂₃N₃+2

SMILES:

[nH+]1c2c(CCC2)c(NCC[NH+](C)C)c2c1cccc2

InChI:

InChI=1/C16H21N3/c1-19(2)11-10-17-16-12-6-3-4-8-14(12)18-15-9-5-7-13(15)16/h3-4,6,8H,5,7,9-11H2,1-2H3,(H,17,18)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7153 kcal/mol

Physical Properties
Molecular Weight: 257.381 g/mol	logS: -2.19258	SlogP: 0.69894	Reactive groups: 0

Topological Properties
Globularity: 0.0553113	Sterimol/B1: 2.73595	Sterimol/B2: 3.87748	Sterimol/B3: 5.03167
Sterimol/B4: 6.94861	Sterimol/L: 14.5092

Surface and Volume Properties
Accessible surface: 520.373	Positive charged surface: 414.119	Negative charged surface: 100.414	Volume: 278.5
Hydrophobic surface: 420.249	Hydrophilic surface: 100.124

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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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Ions/Tautomers related molecules

MMs00257210
ASINEX-ZINC01780063