MMsINC Database Search


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MMsINC code: MMs02301995

Type: Neutral
Formula: C₁₄H₁₈N₂+2

SMILES:

[n+]1(cc(ccc1)C)CC[n+]1cc(ccc1)C

InChI:

InChI=1/C14H18N2/c1-13-5-3-7-15(11-13)9-10-16-8-4-6-14(2)12-16/h3-8,11-12H,9-10H2,1-2H3/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4416 kcal/mol

Physical Properties
Molecular Weight: 214.312 g/mol	logS: -0.72312	SlogP: 2.11144	Reactive groups: 0

Topological Properties
Globularity: 0.0277757	Sterimol/B1: 2.23208	Sterimol/B2: 2.62689	Sterimol/B3: 2.81258
Sterimol/B4: 6.13558	Sterimol/L: 14.1153

Surface and Volume Properties
Accessible surface: 473.268	Positive charged surface: 344.107	Negative charged surface: 129.161	Volume: 236.875
Hydrophobic surface: 414.1	Hydrophilic surface: 59.168

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.