MMsINC Database Search


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MMsINC code: MMs00679280

Type: Neutral
Formula: C₂₁H₁₇N₂+

SMILES:

[n+]12c(nc(cc1-c1ccccc1)-c1ccccc1)cc(cc2)C

InChI:

InChI=1/C21H17N2/c1-16-12-13-23-20(18-10-6-3-7-11-18)15-19(22-21(23)14-16)17-8-4-2-5-9-17/h2-15H,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.494 kcal/mol

Physical Properties
Molecular Weight: 297.381 g/mol	logS: -7.14582	SlogP: 4.46272	Reactive groups: 0

Topological Properties
Globularity: 0.0268351	Sterimol/B1: 2.13462	Sterimol/B2: 2.65536	Sterimol/B3: 3.06089
Sterimol/B4: 10.9482	Sterimol/L: 14.3792

Surface and Volume Properties
Accessible surface: 547.07	Positive charged surface: 305.481	Negative charged surface: 234.221	Volume: 306.125
Hydrophobic surface: 513.814	Hydrophilic surface: 33.256

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.