MMsINC Database Search


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MMsINC code: MMs02700907

Type: Neutral
Formula: C₁₆H₂₁N₂+

SMILES:

[n+]1(cc(n2CCCc12)-c1ccccc1)C(C)(C)C

InChI:

InChI=1/C16H21N2/c1-16(2,3)18-12-14(13-8-5-4-6-9-13)17-11-7-10-15(17)18/h4-6,8-9,12H,7,10-11H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5754 kcal/mol

Physical Properties
Molecular Weight: 241.358 g/mol	logS: -3.347	SlogP: 3.72167	Reactive groups: 0

Topological Properties
Globularity: 0.0751681	Sterimol/B1: 1.969	Sterimol/B2: 3.59113	Sterimol/B3: 3.65634
Sterimol/B4: 8.21909	Sterimol/L: 13.4541

Surface and Volume Properties
Accessible surface: 485.563	Positive charged surface: 329.843	Negative charged surface: 155.72	Volume: 263.75
Hydrophobic surface: 403.368	Hydrophilic surface: 82.195

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.