MMsINC Database Search


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MMsINC code: MMs00396013

Type: Neutral
Formula: C₁₃H₂₁N₂+

SMILES:

[NH2+]=C(N)c1ccc(cc1)CCCCCC

InChI:

InChI=1/C13H20N2/c1-2-3-4-5-6-11-7-9-12(10-8-11)13(14)15/h7-10H,2-6H2,1H3,(H3,14,15)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.9621 kcal/mol

Physical Properties
Molecular Weight: 205.325 g/mol	logS: -4.86339	SlogP: 1.27377	Reactive groups: 0

Topological Properties
Globularity: 0.0534401	Sterimol/B1: 2.56572	Sterimol/B2: 2.89851	Sterimol/B3: 4.38877
Sterimol/B4: 4.39114	Sterimol/L: 17.0356

Surface and Volume Properties
Accessible surface: 497.149	Positive charged surface: 377.733	Negative charged surface: 119.416	Volume: 235.875
Hydrophobic surface: 347.848	Hydrophilic surface: 149.301

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

MMs00396014
ASINEX-ZINC04891664