MMsINC Database Search


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MMsINC code: MMs02260668

Type: Neutral
Formula: C₁₄H₁₂N+

SMILES:

[n+]12c(ccc3c1cccc3)c(ccc2)C

InChI:

InChI=1/C14H12N/c1-11-5-4-10-15-13(11)9-8-12-6-2-3-7-14(12)15/h2-10H,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6558 kcal/mol

Physical Properties
Molecular Weight: 194.257 g/mol	logS: -3.43721	SlogP: 2.88692	Reactive groups: 0

Topological Properties
Globularity: 0.00804726	Sterimol/B1: 2.11444	Sterimol/B2: 2.51265	Sterimol/B3: 3.45598
Sterimol/B4: 5.91916	Sterimol/L: 12.2738

Surface and Volume Properties
Accessible surface: 393.217	Positive charged surface: 223.462	Negative charged surface: 164.164	Volume: 202.75
Hydrophobic surface: 364.103	Hydrophilic surface: 29.114

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.