MMsINC Database Search


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MMsINC code: MMs03034227

Type: Ionized
Formula: C₁₆H₂₁N₂O₂+

SMILES:

O(C(=O)CC1([NH2+]CCc2c1[nH]c1c2cccc1)C)CC

InChI:

InChI=1/C16H20N2O2/c1-3-20-14(19)10-16(2)15-12(8-9-17-16)11-6-4-5-7-13(11)18-15/h4-7,17-18H,3,8-10H2,1-2H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.097 kcal/mol

Physical Properties
Molecular Weight: 273.356 g/mol	logS: -2.67219	SlogP: 1.76727	Reactive groups: 1

Topological Properties
Globularity: 0.0666102	Sterimol/B1: 2.59082	Sterimol/B2: 3.36623	Sterimol/B3: 4.38729
Sterimol/B4: 6.79271	Sterimol/L: 16.5905

Surface and Volume Properties
Accessible surface: 527.197	Positive charged surface: 374.4	Negative charged surface: 146.56	Volume: 277.5
Hydrophobic surface: 423.747	Hydrophilic surface: 103.45

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs03034226
PUBCHEM-ZINC03651677