MMsINC Database Search


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MMsINC code: MMs02365133

Type: Neutral
Formula: C₁₉H₁₇N₂+

SMILES:

[n+]1(cc2c(cccc2)cc1)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H17N2/c1-2-6-17-14-21(11-9-15(17)5-1)12-10-16-13-20-19-8-4-3-7-18(16)19/h1-9,11,13-14,20H,10,12H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2526 kcal/mol

Physical Properties
Molecular Weight: 273.359 g/mol	logS: -3.99351	SlogP: 4.11767	Reactive groups: 0

Topological Properties
Globularity: 0.0161091	Sterimol/B1: 2.48746	Sterimol/B2: 3.00854	Sterimol/B3: 4.13968
Sterimol/B4: 5.32919	Sterimol/L: 16.6291

Surface and Volume Properties
Accessible surface: 531.351	Positive charged surface: 320.054	Negative charged surface: 195.649	Volume: 282.25
Hydrophobic surface: 452.987	Hydrophilic surface: 78.364

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.