MMsINC Database Search


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MMsINC code: MMs02343704

Type: Neutral
Formula: C₁₄H₂₃N₂+

SMILES:

[N+]1(CCCC1c1cccnc1)(CCCC)C

InChI:

InChI=1/C14H23N2/c1-3-4-10-16(2)11-6-8-14(16)13-7-5-9-15-12-13/h5,7,9,12,14H,3-4,6,8,10-11H2,1-2H3/q+1/t14-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0677 kcal/mol

Physical Properties
Molecular Weight: 219.352 g/mol	logS: -1.46439	SlogP: 3.2587	Reactive groups: 0

Topological Properties
Globularity: 0.200059	Sterimol/B1: 3.73605	Sterimol/B2: 4.10661	Sterimol/B3: 4.19944
Sterimol/B4: 6.46621	Sterimol/L: 12.2953

Surface and Volume Properties
Accessible surface: 448.095	Positive charged surface: 360.451	Negative charged surface: 87.6441	Volume: 245.625
Hydrophobic surface: 389.292	Hydrophilic surface: 58.803

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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.