MMsINC Database Search


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MMsINC code: MMs01974485

Type: Neutral
Formula: C₁₄H₁₂N₂+2

SMILES:

[n+]12CC[n+]3c4c(ccc(c14)ccc2)ccc3

InChI:

InChI=1/C14H12N2/c1-3-11-5-6-12-4-2-8-16-10-9-15(7-1)13(11)14(12)16/h1-8H,9-10H2/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7476 kcal/mol

Physical Properties
Molecular Weight: 208.264 g/mol	logS: -2.45004	SlogP: 2.1144	Reactive groups: 0

Topological Properties
Globularity: 0.029655	Sterimol/B1: 2.88343	Sterimol/B2: 2.95882	Sterimol/B3: 4.73105
Sterimol/B4: 4.8553	Sterimol/L: 12.0259

Surface and Volume Properties
Accessible surface: 396.519	Positive charged surface: 279.929	Negative charged surface: 105.737	Volume: 207.125
Hydrophobic surface: 337.346	Hydrophilic surface: 59.173

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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.