MMsINC Database Search


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MMsINC code: MMs02864121

Type: Ionized
Formula: C₁₅H₂₅N₂O₃+

SMILES:

O(C)c1ccccc1N1CC[NH+](CC1)CC(O)COC

InChI:

InChI=1/C15H24N2O3/c1-19-12-13(18)11-16-7-9-17(10-8-16)14-5-3-4-6-15(14)20-2/h3-6,13,18H,7-12H2,1-2H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.26 kcal/mol

Physical Properties
Molecular Weight: 281.376 g/mol	logS: -1.32511	SlogP: -0.5926	Reactive groups: 0

Topological Properties
Globularity: 0.0508649	Sterimol/B1: 3.10173	Sterimol/B2: 3.87203	Sterimol/B3: 4.43737
Sterimol/B4: 5.06134	Sterimol/L: 17.6404

Surface and Volume Properties
Accessible surface: 550.268	Positive charged surface: 469.882	Negative charged surface: 80.3863	Volume: 294.625
Hydrophobic surface: 486.846	Hydrophilic surface: 63.422

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02864120
PUBCHEM-ZINC02043660