MMsINC Database Search


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MMsINC code: MMs02652327

Type: Neutral
Formula: C₁₅H₁₅N₂+

SMILES:

[n+]1(c2c(ccc3c2nccc3)ccc1)CCC

InChI:

InChI=1/C15H15N2/c1-2-10-17-11-4-6-13-8-7-12-5-3-9-16-14(12)15(13)17/h3-9,11H,2,10H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9098 kcal/mol

Physical Properties
Molecular Weight: 223.299 g/mol	logS: -2.96056	SlogP: 3.3519	Reactive groups: 0

Topological Properties
Globularity: 0.0656712	Sterimol/B1: 2.43308	Sterimol/B2: 3.22736	Sterimol/B3: 5.5057
Sterimol/B4: 6.33107	Sterimol/L: 11.2981

Surface and Volume Properties
Accessible surface: 427.047	Positive charged surface: 283.579	Negative charged surface: 133.493	Volume: 231.625
Hydrophobic surface: 375.001	Hydrophilic surface: 52.046

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.