MMsINC Database Search


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MMsINC code: MMs02303777

Type: Neutral
Formula: C₂₀H₁₇N₂+

SMILES:

[n+]1(c2c(c3c(cc(N)cc3)c1-c1ccccc1)cccc2)C

InChI:

InChI=1/C20H17N2/c1-22-19-10-6-5-9-17(19)16-12-11-15(21)13-18(16)20(22)14-7-3-2-4-8-14/h2-13H,21H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.626 kcal/mol

Physical Properties
Molecular Weight: 285.37 g/mol	logS: -5.83698	SlogP: 4.4259	Reactive groups: 0

Topological Properties
Globularity: 0.0555659	Sterimol/B1: 2.0914	Sterimol/B2: 3.10515	Sterimol/B3: 3.32098
Sterimol/B4: 9.40118	Sterimol/L: 14.2155

Surface and Volume Properties
Accessible surface: 505.587	Positive charged surface: 302.128	Negative charged surface: 188.977	Volume: 290.375
Hydrophobic surface: 417.296	Hydrophilic surface: 88.291

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