MMsINC Database Search


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MMsINC code: MMs02371693

Type: Neutral
Formula: C₁₃H₁₇N₂+

SMILES:

[n+]1(n(C)c(cc1-c1ccc(cc1)C)C)C

InChI:

InChI=1/C13H17N2/c1-10-5-7-12(8-6-10)13-9-11(2)14(3)15(13)4/h5-9H,1-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1651 kcal/mol

Physical Properties
Molecular Weight: 201.293 g/mol	logS: -2.76704	SlogP: 2.85184	Reactive groups: 0

Topological Properties
Globularity: 0.025468	Sterimol/B1: 2.42767	Sterimol/B2: 2.67635	Sterimol/B3: 4.0944
Sterimol/B4: 4.39625	Sterimol/L: 13.3434

Surface and Volume Properties
Accessible surface: 439.156	Positive charged surface: 309.083	Negative charged surface: 130.072	Volume: 221.625
Hydrophobic surface: 405.093	Hydrophilic surface: 34.063

Pharmacophoric Properties
Hydrogen bond donors: 0	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.