MMsINC Database Search


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MMsINC code: MMs02368661

Type: Neutral
Formula: C₁₃H₁₄N+

SMILES:

[n+]1(ccc(cc1)Cc1ccccc1)C

InChI:

InChI=1/C13H14N/c1-14-9-7-13(8-10-14)11-12-5-3-2-4-6-12/h2-10H,11H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9346 kcal/mol

Physical Properties
Molecular Weight: 184.262 g/mol	logS: -2.11274	SlogP: 2.46107	Reactive groups: 0

Topological Properties
Globularity: 0.139593	Sterimol/B1: 2.47839	Sterimol/B2: 3.61812	Sterimol/B3: 3.62801
Sterimol/B4: 4.7583	Sterimol/L: 12.7455

Surface and Volume Properties
Accessible surface: 420.291	Positive charged surface: 304.418	Negative charged surface: 115.872	Volume: 204.75
Hydrophobic surface: 360.618	Hydrophilic surface: 59.673

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: no related molecules available.