MMsINC Database Search


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MMsINC code: MMs00440537

Type: Neutral
Formula: C₁₃H₂₃N₂+

SMILES:

[NH2+](Cc1n(ccc1)C)C1CCCCCC1

InChI:

InChI=1/C13H22N2/c1-15-10-6-9-13(15)11-14-12-7-4-2-3-5-8-12/h6,9-10,12,14H,2-5,7-8,11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.3868 kcal/mol

Physical Properties
Molecular Weight: 207.341 g/mol	logS: -1.5775	SlogP: 2.4369	Reactive groups: 0

Topological Properties
Globularity: 0.0788664	Sterimol/B1: 2.00039	Sterimol/B2: 2.87815	Sterimol/B3: 3.8386
Sterimol/B4: 5.93535	Sterimol/L: 13.5995

Surface and Volume Properties
Accessible surface: 457.145	Positive charged surface: 357.268	Negative charged surface: 99.877	Volume: 237.75
Hydrophobic surface: 411.225	Hydrophilic surface: 45.92

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

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Ions/Tautomers related molecules

MMs00440538
ASINEX-ZINC05051151