MMsINC Database Search


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MMsINC code: MMs00600756

Type: Neutral
Formula: C₁₃H₁₇N₂+

SMILES:

[n+]1(ccn(Cc2ccccc2C)c1C)C

InChI:

InChI=1/C13H17N2/c1-11-6-4-5-7-13(11)10-15-9-8-14(3)12(15)2/h4-9H,10H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5091 kcal/mol

Physical Properties
Molecular Weight: 201.293 g/mol	logS: -1.98684	SlogP: 2.60334	Reactive groups: 0

Topological Properties
Globularity: 0.15672	Sterimol/B1: 2.10125	Sterimol/B2: 3.54729	Sterimol/B3: 3.64025
Sterimol/B4: 6.74852	Sterimol/L: 11.8763

Surface and Volume Properties
Accessible surface: 420.464	Positive charged surface: 311.153	Negative charged surface: 109.311	Volume: 220.875
Hydrophobic surface: 350.185	Hydrophilic surface: 70.279

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.