MMsINC Database Search


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MMsINC code: MMs02310619

Type: Neutral
Formula: C₁₄H₁₄N+

SMILES:

[NH2+]1C(C1c1ccccc1)c1ccccc1

InChI:

InChI=1/C14H13N/c1-3-7-11(8-4-1)13-14(15-13)12-9-5-2-6-10-12/h1-10,13-15H/p+1/t13-,14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2071 kcal/mol

Physical Properties
Molecular Weight: 196.273 g/mol	logS: -3.01773	SlogP: 2.237	Reactive groups: 1

Topological Properties
Globularity: 0.288149	Sterimol/B1: 2.49711	Sterimol/B2: 3.17141	Sterimol/B3: 4.1466
Sterimol/B4: 6.41436	Sterimol/L: 10.5224

Surface and Volume Properties
Accessible surface: 421.089	Positive charged surface: 270.535	Negative charged surface: 150.555	Volume: 216
Hydrophobic surface: 378.252	Hydrophilic surface: 42.837

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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

MMs02310620
NCID-ZINC01675287