MMsINC Database Search


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MMsINC code: MMs01983934

Type: Neutral
Formula: C₂₀H₁₇N₂+

SMILES:

[nH+]1c2n(cc1-c1ccc(cc1)-c1ccccc1)C=CC(=C2)C

InChI:

InChI=1/C20H16N2/c1-15-11-12-22-14-19(21-20(22)13-15)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-14H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.786 kcal/mol

Physical Properties
Molecular Weight: 285.37 g/mol	logS: -5.74329	SlogP: 4.5238	Reactive groups: 0

Topological Properties
Globularity: 0.0124998	Sterimol/B1: 2.62606	Sterimol/B2: 2.63087	Sterimol/B3: 2.68985
Sterimol/B4: 5.33947	Sterimol/L: 19.0266

Surface and Volume Properties
Accessible surface: 562.397	Positive charged surface: 356.2	Negative charged surface: 201.62	Volume: 302.375
Hydrophobic surface: 490.423	Hydrophilic surface: 71.974

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

MMs01983935
IFLAB-ZINC01255038