MMsINC Database Search


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MMsINC code: MMs02255248

Type: Neutral
Formula: C₁₃H₂₁N₃

SMILES:

n1ccccc1N(CCN1CCCCC1)C

InChI:

InChI=1/C13H21N3/c1-15(13-7-3-4-8-14-13)11-12-16-9-5-2-6-10-16/h3-4,7-8H,2,5-6,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.478 kcal/mol

Physical Properties
Molecular Weight: 219.332 g/mol	logS: -1.01745	SlogP: 2.0037	Reactive groups: 0

Topological Properties
Globularity: 0.0674741	Sterimol/B1: 2.13553	Sterimol/B2: 3.00117	Sterimol/B3: 3.77542
Sterimol/B4: 6.93542	Sterimol/L: 14.621

Surface and Volume Properties
Accessible surface: 471.518	Positive charged surface: 391.762	Negative charged surface: 79.7564	Volume: 241.625
Hydrophobic surface: 455.211	Hydrophilic surface: 16.307

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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

MMs02255250
NCID-ZINC01602373