MMsINC Database Search


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MMsINC code: MMs03322149

Type: Neutral
Formula: C₁₇H₁₅N₂+

SMILES:

[n+]12c(nc3-c4c(CCCc3c1)cccc4)cccc2

InChI:

InChI=1/C17H15N2/c1-2-9-15-13(6-1)7-5-8-14-12-19-11-4-3-10-16(19)18-17(14)15/h1-4,6,9-12H,5,7-8H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0994 kcal/mol

Physical Properties
Molecular Weight: 247.321 g/mol	logS: -5.32429	SlogP: 2.97594	Reactive groups: 0

Topological Properties
Globularity: 0.0755969	Sterimol/B1: 3.11814	Sterimol/B2: 3.26702	Sterimol/B3: 3.41088
Sterimol/B4: 6.08248	Sterimol/L: 14.0221

Surface and Volume Properties
Accessible surface: 463.62	Positive charged surface: 301.323	Negative charged surface: 159.529	Volume: 249.5
Hydrophobic surface: 416.057	Hydrophilic surface: 47.563

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.