MMsINC Database Search


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MMsINC code: MMs00322962

Type: Neutral
Formula: C₁₃H₂₂N₂+2

SMILES:

[NH3+]Cc1cc(ccc1)C[NH+]1CCCCC1

InChI:

InChI=1/C13H20N2/c14-10-12-5-4-6-13(9-12)11-15-7-2-1-3-8-15/h4-6,9H,1-3,7-8,10-11,14H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.4017 kcal/mol

Physical Properties
Molecular Weight: 206.333 g/mol	logS: -1.62662	SlogP: 0.5301	Reactive groups: 0

Topological Properties
Globularity: 0.108297	Sterimol/B1: 2.40983	Sterimol/B2: 2.60759	Sterimol/B3: 4.38446
Sterimol/B4: 5.67137	Sterimol/L: 13.8287

Surface and Volume Properties
Accessible surface: 457.523	Positive charged surface: 382.052	Negative charged surface: 75.4707	Volume: 236.5
Hydrophobic surface: 360.951	Hydrophilic surface: 96.572

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

MMs00322963
ASINEX-ZINC04287417