MMsINC Database Search


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MMsINC code: MMs01854763

Type: Neutral
Formula: C₂₀H₂₁N₂+

SMILES:

[n+]1(cc(n2CCCc12)-c1ccccc1)CCc1ccccc1

InChI:

InChI=1/C20H21N2/c1-3-8-17(9-4-1)13-15-21-16-19(18-10-5-2-6-11-18)22-14-7-12-20(21)22/h1-6,8-11,16H,7,12-15H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2039 kcal/mol

Physical Properties
Molecular Weight: 289.402 g/mol	logS: -4.19474	SlogP: 4.16424	Reactive groups: 0

Topological Properties
Globularity: 0.0221346	Sterimol/B1: 2.78549	Sterimol/B2: 2.97928	Sterimol/B3: 4.41952
Sterimol/B4: 6.87219	Sterimol/L: 17.233

Surface and Volume Properties
Accessible surface: 563.763	Positive charged surface: 366.611	Negative charged surface: 197.152	Volume: 309.625
Hydrophobic surface: 526.805	Hydrophilic surface: 36.958

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.