MMsINC Database Search


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MMsINC code: MMs01238456

Type: Neutral
Formula: C₂₁H₁₉N₂+

SMILES:

[nH+]1c2c(n(Cc3ccccc3)c1-c1cc(ccc1)C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2486 kcal/mol

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

Topological Properties
Globularity: 0.200952	Sterimol/B1: 2.16875	Sterimol/B2: 3.28604	Sterimol/B3: 5.74494
Sterimol/B4: 6.89625	Sterimol/L: 13.934

Surface and Volume Properties
Accessible surface: 544.837	Positive charged surface: 346.05	Negative charged surface: 198.788	Volume: 317
Hydrophobic surface: 501.547	Hydrophilic surface: 43.29

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

MMs01238457
ENAMINE-ZINC01128734