MMsINC Database Search


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MMsINC code: MMs01857099

Type: Neutral
Formula: C₂₀H₂₁N₂+

SMILES:

[n+]1(cc(n2CCCc12)-c1ccccc1)Cc1cc(ccc1)C

InChI:

InChI=1/C20H21N2/c1-16-7-5-8-17(13-16)14-21-15-19(18-9-3-2-4-10-18)22-12-6-11-20(21)22/h2-5,7-10,13,15H,6,11-12,14H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9098 kcal/mol

Physical Properties
Molecular Weight: 289.402 g/mol	logS: -4.60719	SlogP: 4.27829	Reactive groups: 0

Topological Properties
Globularity: 0.0980033	Sterimol/B1: 2.52124	Sterimol/B2: 5.19042	Sterimol/B3: 5.21111
Sterimol/B4: 5.73269	Sterimol/L: 15.7752

Surface and Volume Properties
Accessible surface: 553.834	Positive charged surface: 361.44	Negative charged surface: 192.393	Volume: 308.75
Hydrophobic surface: 516.761	Hydrophilic surface: 37.073

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.