MMsINC Database Search


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MMsINC code: MMs02649246

Type: Ionized
Formula: C₁₄H₂₅N₂O+

SMILES:

OCC[NH+](Cc1ccc(N(C)C)cc1)CCC

InChI:

InChI=1/C14H24N2O/c1-4-9-16(10-11-17)12-13-5-7-14(8-6-13)15(2)3/h5-8,17H,4,9-12H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2645 kcal/mol

Physical Properties
Molecular Weight: 237.367 g/mol	logS: -1.48579	SlogP: 0.8062	Reactive groups: 0

Topological Properties
Globularity: 0.114914	Sterimol/B1: 2.70522	Sterimol/B2: 3.20574	Sterimol/B3: 4.77798
Sterimol/B4: 5.20883	Sterimol/L: 15.3587

Surface and Volume Properties
Accessible surface: 507.122	Positive charged surface: 432.815	Negative charged surface: 74.3069	Volume: 269.75
Hydrophobic surface: 434.587	Hydrophilic surface: 72.535

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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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Parent related molecule:

MMs02649245
PUBCHEM-ZINC00277751