MMsINC Database Search


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MMsINC code: MMs01732921

Type: Neutral
Formula: C₁₇H₁₉N₂+

SMILES:

[NH+](/Cc1ccccc1)=C/1\Nc2c(CCC\1)cccc2

InChI:

InChI=1/C17H18N2/c1-2-7-14(8-3-1)13-18-17-12-6-10-15-9-4-5-11-16(15)19-17/h1-5,7-9,11H,6,10,12-13H2,(H,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3123 kcal/mol

Physical Properties
Molecular Weight: 251.353 g/mol	logS: -3.69281	SlogP: 2.38047	Reactive groups: 0

Topological Properties
Globularity: 0.0619652	Sterimol/B1: 3.47292	Sterimol/B2: 3.99118	Sterimol/B3: 4.00697
Sterimol/B4: 5.66071	Sterimol/L: 16.1317

Surface and Volume Properties
Accessible surface: 508.843	Positive charged surface: 332.377	Negative charged surface: 176.466	Volume: 269.375
Hydrophobic surface: 467.031	Hydrophilic surface: 41.812

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.