MMsINC Database Search


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MMsINC code: MMs02370514

Type: Neutral
Formula: C₁₆H₁₇N₂+

SMILES:

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

InChI:

InChI=1/C16H17N2/c1-18-10-8-13(9-11-18)6-7-14-12-17-16-5-3-2-4-15(14)16/h2-5,8-12,17H,6-7H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1312 kcal/mol

Physical Properties
Molecular Weight: 237.326 g/mol	logS: -2.46411	SlogP: 3.13674	Reactive groups: 0

Topological Properties
Globularity: 0.0207534	Sterimol/B1: 2.53602	Sterimol/B2: 3.00992	Sterimol/B3: 4.17322
Sterimol/B4: 5.10012	Sterimol/L: 15.5461

Surface and Volume Properties
Accessible surface: 494.153	Positive charged surface: 350.333	Negative charged surface: 138.822	Volume: 253.625
Hydrophobic surface: 388.907	Hydrophilic surface: 105.246

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.