MMsINC Database Search


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MMsINC code: MMs02263579

Type: Neutral
Formula: C₁₄H₁₆N₂+2

SMILES:

[n+]12c(cc(cc1)C)-c1[n+](CC2)ccc(c1)C

InChI:

InChI=1/C14H16N2/c1-11-3-5-15-7-8-16-6-4-12(2)10-14(16)13(15)9-11/h3-6,9-10H,7-8H2,1-2H3/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6897 kcal/mol

Physical Properties
Molecular Weight: 212.296 g/mol	logS: -2.0685	SlogP: 2.09184	Reactive groups: 0

Topological Properties
Globularity: 0.0369074	Sterimol/B1: 2.30755	Sterimol/B2: 2.74353	Sterimol/B3: 3.18642
Sterimol/B4: 7.18555	Sterimol/L: 12.08

Surface and Volume Properties
Accessible surface: 435.808	Positive charged surface: 323.461	Negative charged surface: 112.346	Volume: 225.75
Hydrophobic surface: 378.361	Hydrophilic surface: 57.447

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.