MMsINC Database Search


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MMsINC code: MMs00291085

Type: Neutral
Formula: C₂₀H₂₃N₂+

SMILES:

[N+]=1(c2c(cccc2)C(C)(C)C=1\C=C\N(C)c1ccccc1)C

InChI:

InChI=1/C20H23N2/c1-20(2)17-12-8-9-13-18(17)22(4)19(20)14-15-21(3)16-10-6-5-7-11-16/h5-15H,1-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.964 kcal/mol

Physical Properties
Molecular Weight: 291.418 g/mol	logS: -4.29187	SlogP: 4.3427	Reactive groups: 0

Topological Properties
Globularity: 0.0366703	Sterimol/B1: 2.37163	Sterimol/B2: 3.11763	Sterimol/B3: 4.87683
Sterimol/B4: 6.21985	Sterimol/L: 16.6766

Surface and Volume Properties
Accessible surface: 550.881	Positive charged surface: 357.392	Negative charged surface: 193.489	Volume: 317.375
Hydrophobic surface: 513.181	Hydrophilic surface: 37.7

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.