MMsINC Database Search


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MMsINC code: MMs02310822

Type: Neutral
Formula: C₁₄H₁₇N₂+

SMILES:

[NH2+](Cc1ccccc1)CCc1ncccc1

InChI:

InChI=1/C14H16N2/c1-2-6-13(7-3-1)12-15-11-9-14-8-4-5-10-16-14/h1-8,10,15H,9,11-12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1539 kcal/mol

Physical Properties
Molecular Weight: 213.304 g/mol	logS: -1.82514	SlogP: 1.65407	Reactive groups: 0

Topological Properties
Globularity: 0.0591843	Sterimol/B1: 3.30922	Sterimol/B2: 3.62964	Sterimol/B3: 3.67644
Sterimol/B4: 4.43418	Sterimol/L: 16.4643

Surface and Volume Properties
Accessible surface: 479.519	Positive charged surface: 331.035	Negative charged surface: 148.484	Volume: 235.5
Hydrophobic surface: 444.548	Hydrophilic surface: 34.971

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

MMs02310823
NCID-ZINC01675479