MMsINC Database Search


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MMsINC code: MMs02826023

Type: Ionized
Formula: C₁₄H₂₅N₂O+

SMILES:

OC(C[NH+](CCCCC)C)c1ccc(N)cc1

InChI:

InChI=1/C14H24N2O/c1-3-4-5-10-16(2)11-14(17)12-6-8-13(15)9-7-12/h6-9,14,17H,3-5,10-11,15H2,1-2H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2684 kcal/mol

Physical Properties
Molecular Weight: 237.367 g/mol	logS: -2.3097	SlogP: 1.1026	Reactive groups: 0

Topological Properties
Globularity: 0.0519082	Sterimol/B1: 2.5098	Sterimol/B2: 3.34342	Sterimol/B3: 3.47888
Sterimol/B4: 6.31506	Sterimol/L: 17.5312

Surface and Volume Properties
Accessible surface: 535.573	Positive charged surface: 418.98	Negative charged surface: 116.593	Volume: 270.75
Hydrophobic surface: 387.46	Hydrophilic surface: 148.113

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02826022
PUBCHEM-ZINC01851781