MMsINC Database Search


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MMsINC code: MMs00405133

Type: Neutral
Formula: C₁₉H₂₃N₂+

SMILES:

[n+]1(ccccc1\C=C\c1ccc(N2CCCCC2)cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.917 kcal/mol

Physical Properties
Molecular Weight: 279.407 g/mol	logS: -3.07812	SlogP: 4.031	Reactive groups: 0

Topological Properties
Globularity: 0.0183832	Sterimol/B1: 2.06964	Sterimol/B2: 2.733	Sterimol/B3: 3.53444
Sterimol/B4: 6.66634	Sterimol/L: 18.2997

Surface and Volume Properties
Accessible surface: 550.184	Positive charged surface: 394.854	Negative charged surface: 155.33	Volume: 305.125
Hydrophobic surface: 496.104	Hydrophilic surface: 54.08

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.