MMsINC Database Search


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MMsINC code: MMs00009239

Type: Neutral
Formula: C₁₃H₁₄N+

SMILES:

[NH3+]C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C13H13N/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8681 kcal/mol

Physical Properties
Molecular Weight: 184.262 g/mol	logS: -2.79331	SlogP: 2.1134	Reactive groups: 0

Topological Properties
Globularity: 0.240899	Sterimol/B1: 2.61478	Sterimol/B2: 3.42295	Sterimol/B3: 4.25725
Sterimol/B4: 5.43387	Sterimol/L: 12.1026

Surface and Volume Properties
Accessible surface: 410.94	Positive charged surface: 257.273	Negative charged surface: 153.667	Volume: 205
Hydrophobic surface: 352.319	Hydrophilic surface: 58.621

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

MMs00009240
ACROSORGANICS-ZINC01561887