MMsINC Database Search


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MMsINC code: MMs02144541

Type: Neutral
Formula: C₁₄H₁₈N₂+2

SMILES:

[n+]1(ccc(cc1)CCc1cc[n+](cc1)C)C

InChI:

InChI=1/C14H18N2/c1-15-9-5-13(6-10-15)3-4-14-7-11-16(2)12-8-14/h5-12H,3-4H2,1-2H3/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3407 kcal/mol

Physical Properties
Molecular Weight: 214.312 g/mol	logS: -1.09914	SlogP: 1.83914	Reactive groups: 0

Topological Properties
Globularity: 0.0222776	Sterimol/B1: 2.51994	Sterimol/B2: 2.92622	Sterimol/B3: 3.6221
Sterimol/B4: 3.62402	Sterimol/L: 16.0046

Surface and Volume Properties
Accessible surface: 477.88	Positive charged surface: 405.893	Negative charged surface: 71.9866	Volume: 236.875
Hydrophobic surface: 359.085	Hydrophilic surface: 118.795

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.