MMsINC Database Search


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MMsINC code: MMs01820616

Type: Neutral
Formula: C₁₈H₁₉N₂+

SMILES:

[NH+](CC#CCn1c2c(c3c1cccc3)cccc2)(C)C

InChI:

InChI=1/C18H18N2/c1-19(2)13-7-8-14-20-17-11-5-3-9-15(17)16-10-4-6-12-18(16)20/h3-6,9-12H,13-14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1601 kcal/mol

Physical Properties
Molecular Weight: 263.364 g/mol	logS: -4.21721	SlogP: 2.20881	Reactive groups: 0

Topological Properties
Globularity: 0.213374	Sterimol/B1: 2.73143	Sterimol/B2: 5.3678	Sterimol/B3: 5.65238
Sterimol/B4: 6.58087	Sterimol/L: 12.6197

Surface and Volume Properties
Accessible surface: 530.819	Positive charged surface: 356.858	Negative charged surface: 165.204	Volume: 288.75
Hydrophobic surface: 436.953	Hydrophilic surface: 93.866

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

MMs01820617
IBS-ZINC02272391