MMsINC Database Search


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MMsINC code: MMs01777248

Type: Neutral
Formula: C₁₃H₁₉N₂+

SMILES:

[nH+]1c2c(n(CCCC)c1CC)cccc2

InChI:

InChI=1/C13H18N2/c1-3-5-10-15-12-9-7-6-8-11(12)14-13(15)4-2/h6-9H,3-5,10H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.4488 kcal/mol

Physical Properties
Molecular Weight: 203.309 g/mol	logS: -2.91246	SlogP: 3.08427	Reactive groups: 0

Topological Properties
Globularity: 0.106278	Sterimol/B1: 2.34785	Sterimol/B2: 3.76345	Sterimol/B3: 3.88923
Sterimol/B4: 7.44651	Sterimol/L: 12.9393

Surface and Volume Properties
Accessible surface: 457.345	Positive charged surface: 325.523	Negative charged surface: 131.822	Volume: 230.5
Hydrophobic surface: 365.986	Hydrophilic surface: 91.359

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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

MMs01777249
IBS-ZINC01820704