MMsINC Database Search


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MMsINC code: MMs02241916

Type: Neutral
Formula: C₁₃H₂₁N₂+

SMILES:

[NH+]1(CCC(CC1)CNc1ccccc1)C

InChI:

InChI=1/C13H20N2/c1-15-9-7-12(8-10-15)11-14-13-5-3-2-4-6-13/h2-6,12,14H,7-11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0069 kcal/mol

Physical Properties
Molecular Weight: 205.325 g/mol	logS: -1.68355	SlogP: 1.0232	Reactive groups: 0

Topological Properties
Globularity: 0.0463724	Sterimol/B1: 2.78969	Sterimol/B2: 3.23146	Sterimol/B3: 3.41062
Sterimol/B4: 4.07499	Sterimol/L: 15.4284

Surface and Volume Properties
Accessible surface: 460.504	Positive charged surface: 360.238	Negative charged surface: 100.266	Volume: 233.625
Hydrophobic surface: 404.878	Hydrophilic surface: 55.626

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02241917
NCID-ZINC01585571