MMsINC Database Search


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MMsINC code: MMs00405135

Type: Neutral
Formula: C₁₉H₂₃N₂+

SMILES:

[n+]1(ccccc1\C=C\c1ccc(N2CCCC2)cc1C)C

InChI:

InChI=1/C19H23N2/c1-16-15-19(21-13-5-6-14-21)11-9-17(16)8-10-18-7-3-4-12-20(18)2/h3-4,7-12,15H,5-6,13-14H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.683 kcal/mol

Physical Properties
Molecular Weight: 279.407 g/mol	logS: -3.35027	SlogP: 3.94932	Reactive groups: 0

Topological Properties
Globularity: 0.0245458	Sterimol/B1: 2.12959	Sterimol/B2: 2.54933	Sterimol/B3: 3.81507
Sterimol/B4: 7.50258	Sterimol/L: 17.2863

Surface and Volume Properties
Accessible surface: 551.846	Positive charged surface: 392.305	Negative charged surface: 159.541	Volume: 300.75
Hydrophobic surface: 490.91	Hydrophilic surface: 60.936

Pharmacophoric Properties
Hydrogen bond donors: 0	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.