MMsINC Database Search


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MMsINC code: MMs01083432

Type: Neutral
Formula: C₁₇H₁₉N₂+

SMILES:

[NH3+]CCc1c2c(n(c1)Cc1ccccc1)cccc2

InChI:

InChI=1/C17H18N2/c18-11-10-15-13-19(12-14-6-2-1-3-7-14)17-9-5-4-8-16(15)17/h1-9,13H,10-12,18H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1896 kcal/mol

Physical Properties
Molecular Weight: 251.353 g/mol	logS: -3.03869	SlogP: 2.74037	Reactive groups: 0

Topological Properties
Globularity: 0.101058	Sterimol/B1: 2.17838	Sterimol/B2: 3.43431	Sterimol/B3: 5.03076
Sterimol/B4: 7.59324	Sterimol/L: 13.9433

Surface and Volume Properties
Accessible surface: 514.289	Positive charged surface: 347.313	Negative charged surface: 162.495	Volume: 274.125
Hydrophobic surface: 414.953	Hydrophilic surface: 99.336

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

MMs01083433
CHEMSTAR-ZINC03109439