MMsINC Database Search


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MMsINC code: MMs02877561

Type: Neutral
Formula: C₁₄H₁₄N+

SMILES:

[n+]1(cc(ccc1)\C=C\c1ccccc1)C

InChI:

InChI=1/C14H14N/c1-15-11-5-8-14(12-15)10-9-13-6-3-2-4-7-13/h2-12H,1H3/q+1/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2325 kcal/mol

Physical Properties
Molecular Weight: 196.273 g/mol	logS: -2.55709	SlogP: 3.0407	Reactive groups: 0

Topological Properties
Globularity: 0.0041497	Sterimol/B1: 2.10326	Sterimol/B2: 2.51321	Sterimol/B3: 2.68205
Sterimol/B4: 5.80829	Sterimol/L: 14.6776

Surface and Volume Properties
Accessible surface: 439.85	Positive charged surface: 291.032	Negative charged surface: 148.818	Volume: 216.125
Hydrophobic surface: 382.699	Hydrophilic surface: 57.151

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.