MMsINC Database Search


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MMsINC code: MMs02179040

Type: Neutral
Formula: C₂₀H₂₁N₂+

SMILES:

[N+](C)(C)(C)c1ccc(cc1)\C=C/c1nc2c(cc1)cccc2

InChI:

InChI=1/C20H21N2/c1-22(2,3)19-14-9-16(10-15-19)8-12-18-13-11-17-6-4-5-7-20(17)21-18/h4-15H,1-3H3/q+1/b12-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.741 kcal/mol

Physical Properties
Molecular Weight: 289.402 g/mol	logS: -4.17065	SlogP: 4.6019	Reactive groups: 0

Topological Properties
Globularity: 0.163231	Sterimol/B1: 3.69864	Sterimol/B2: 3.82413	Sterimol/B3: 3.9117
Sterimol/B4: 7.8464	Sterimol/L: 12.4846

Surface and Volume Properties
Accessible surface: 516.503	Positive charged surface: 360.854	Negative charged surface: 151.867	Volume: 308.625
Hydrophobic surface: 458.287	Hydrophilic surface: 58.216

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.