MMsINC Database Search


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MMsINC code: MMs01601139

Type: Neutral
Formula: C₂₁H₁₉N₂+

SMILES:

[nH+]1c2c(n(Cc3ccccc3)c1-c1ccc(cc1)C)cccc2

InChI:

InChI=1/C21H18N2/c1-16-11-13-18(14-12-16)21-22-19-9-5-6-10-20(19)23(21)15-17-7-3-2-4-8-17/h2-14H,15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3992 kcal/mol

Physical Properties
Molecular Weight: 299.397 g/mol	logS: -6.60168	SlogP: 4.74552	Reactive groups: 0

Topological Properties
Globularity: 0.140133	Sterimol/B1: 2.92866	Sterimol/B2: 3.45174	Sterimol/B3: 3.84192
Sterimol/B4: 7.79015	Sterimol/L: 14.625

Surface and Volume Properties
Accessible surface: 553.724	Positive charged surface: 350.232	Negative charged surface: 203.492	Volume: 315.625
Hydrophobic surface: 509.527	Hydrophilic surface: 44.197

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

MMs01601140
ENAMINE-ZINC05234767