MMsINC Database Search


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MMsINC code: MMs00016042

Type: Neutral
Formula: C₂₀H₁₈N₃+

SMILES:

[n+]1(c2cc(N)ccc2c2c(cc(N)cc2)c1-c1ccccc1)C

InChI:

InChI=1/C20H17N3/c1-23-19-12-15(22)8-10-17(19)16-9-7-14(21)11-18(16)20(23)13-5-3-2-4-6-13/h2-12,22H,21H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.364 kcal/mol

Physical Properties
Molecular Weight: 300.385 g/mol	logS: -5.55786	SlogP: 4.0081	Reactive groups: 0

Topological Properties
Globularity: 0.0464279	Sterimol/B1: 2.30704	Sterimol/B2: 3.14865	Sterimol/B3: 3.30631
Sterimol/B4: 8.96656	Sterimol/L: 14.2647

Surface and Volume Properties
Accessible surface: 522.769	Positive charged surface: 330.584	Negative charged surface: 177.702	Volume: 300.25
Hydrophobic surface: 373.208	Hydrophilic surface: 149.561

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