MMsINC Database Search


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MMsINC code: MMs00059250

Type: Neutral
Formula: C₁₉H₂₁N₂+

SMILES:

[NH+]1(CCc2n(c3c(c2C1)cccc3)Cc1ccccc1)C

InChI:

InChI=1/C19H20N2/c1-20-12-11-19-17(14-20)16-9-5-6-10-18(16)21(19)13-15-7-3-2-4-8-15/h2-10H,11-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1559 kcal/mol

Physical Properties
Molecular Weight: 277.391 g/mol	logS: -3.52054	SlogP: 2.79317	Reactive groups: 0

Topological Properties
Globularity: 0.141314	Sterimol/B1: 2.6279	Sterimol/B2: 3.54697	Sterimol/B3: 4.22234
Sterimol/B4: 8.93933	Sterimol/L: 13.3049

Surface and Volume Properties
Accessible surface: 523.136	Positive charged surface: 367.959	Negative charged surface: 150.322	Volume: 297
Hydrophobic surface: 468.735	Hydrophilic surface: 54.401

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

MMs00059251
ASINEX-ZINC00001651