MMsINC Database Search


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MMsINC code: MMs03725054

Type: Ionized
Formula: C₁₉H₂₅N₂O₂+

SMILES:

O(N(C(=O)C([NH+](Cc1ccccc1)Cc1ccccc1)C)C)C

InChI:

InChI=1/C19H24N2O2/c1-16(19(22)20(2)23-3)21(14-17-10-6-4-7-11-17)15-18-12-8-5-9-13-18/h4-13,16H,14-15H2,1-3H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2234 kcal/mol

Physical Properties
Molecular Weight: 313.421 g/mol	logS: -3.64819	SlogP: 2.2128	Reactive groups: 1

Topological Properties
Globularity: 0.335209	Sterimol/B1: 2.30148	Sterimol/B2: 2.8503	Sterimol/B3: 7.18226
Sterimol/B4: 8.05686	Sterimol/L: 13.7892

Surface and Volume Properties
Accessible surface: 586.249	Positive charged surface: 397.689	Negative charged surface: 188.559	Volume: 335.125
Hydrophobic surface: 534.59	Hydrophilic surface: 51.659

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs03725053
PUBCHEM-ZINC06425548