MMsINC Database Search


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MMsINC code: MMs01239529

Type: Neutral
Formula: C₂₀H₂₁N₂+

SMILES:

[n+]1(c2c(cccc2)c(cc1)\C=C\c1ccc(N(C)C)cc1)C

InChI:

InChI=1/C20H21N2/c1-21(2)18-12-9-16(10-13-18)8-11-17-14-15-22(3)20-7-5-4-6-19(17)20/h4-15H,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.677 kcal/mol

Physical Properties
Molecular Weight: 289.402 g/mol	logS: -4.64463	SlogP: 4.2599	Reactive groups: 0

Topological Properties
Globularity: 0.00526263	Sterimol/B1: 2.1954	Sterimol/B2: 2.54719	Sterimol/B3: 3.06878
Sterimol/B4: 6.91591	Sterimol/L: 17.2119

Surface and Volume Properties
Accessible surface: 567.019	Positive charged surface: 392.197	Negative charged surface: 169.512	Volume: 310.125
Hydrophobic surface: 520.838	Hydrophilic surface: 46.181

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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.