MMsINC Database Search


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MMsINC code: MMs01800813

Type: Neutral
Formula: C₁₄H₁₇N₂+

SMILES:

[n+]1(ccccc1N(CC)c1ccccc1)C

InChI:

InChI=1/C14H17N2/c1-3-16(13-9-5-4-6-10-13)14-11-7-8-12-15(14)2/h4-12H,3H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3862 kcal/mol

Physical Properties
Molecular Weight: 213.304 g/mol	logS: -2.3861	SlogP: 3.0283	Reactive groups: 0

Topological Properties
Globularity: 0.289514	Sterimol/B1: 2.51125	Sterimol/B2: 3.66501	Sterimol/B3: 4.78179
Sterimol/B4: 7.77502	Sterimol/L: 12.1844

Surface and Volume Properties
Accessible surface: 440.031	Positive charged surface: 300.804	Negative charged surface: 139.226	Volume: 234.5
Hydrophobic surface: 381.881	Hydrophilic surface: 58.15

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.