MMsINC Database Search


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MMsINC code: MMs00700182

Type: Ionized
Formula: C₁₅H₂₅N₂O₂+

SMILES:

O(C)c1ccc(cc1C)C[NH+]1CCNCC1CCO

InChI:

InChI=1/C15H24N2O2/c1-12-9-13(3-4-15(12)19-2)11-17-7-6-16-10-14(17)5-8-18/h3-4,9,14,16,18H,5-8,10-11H2,1-2H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5287 kcal/mol

Physical Properties
Molecular Weight: 265.377 g/mol	logS: -1.3578	SlogP: 0.00912	Reactive groups: 0

Topological Properties
Globularity: 0.119557	Sterimol/B1: 2.2013	Sterimol/B2: 3.5547	Sterimol/B3: 5.38963
Sterimol/B4: 6.16095	Sterimol/L: 14.966

Surface and Volume Properties
Accessible surface: 533.975	Positive charged surface: 433.969	Negative charged surface: 100.006	Volume: 282.875
Hydrophobic surface: 436.933	Hydrophilic surface: 97.042

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs00700181
CHEMBRIDGE-ZINC01926713