MMsINC Database Search


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MMsINC code: MMs02639102

Type: Neutral
Formula: C₁₄H₂₂N₂+2

SMILES:

[N+]1(CC[N+]2(CCc3c2cccc3)CC1)(C)C

InChI:

InChI=1/C14H22N2/c1-15(2)9-11-16(12-10-15)8-7-13-5-3-4-6-14(13)16/h3-6H,7-12H2,1-2H3/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.907 kcal/mol

Physical Properties
Molecular Weight: 218.344 g/mol	logS: -1.28213	SlogP: 1.63997	Reactive groups: 0

Topological Properties
Globularity: 0.136562	Sterimol/B1: 3.54904	Sterimol/B2: 3.59524	Sterimol/B3: 3.95111
Sterimol/B4: 4.65174	Sterimol/L: 12.8309

Surface and Volume Properties
Accessible surface: 430.55	Positive charged surface: 349.36	Negative charged surface: 81.1904	Volume: 237.125
Hydrophobic surface: 368.696	Hydrophilic surface: 61.854

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.