MMsINC Database Search


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MMsINC code: MMs02840182

Type: Ionized
Formula: C₁₆H₂₁N₂O₂+

SMILES:

O(C(=O)N(C)C)c1ccc2c(cccc2)c1C[NH+](C)C

InChI:

InChI=1/C16H20N2O2/c1-17(2)11-14-13-8-6-5-7-12(13)9-10-15(14)20-16(19)18(3)4/h5-10H,11H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0253 kcal/mol

Physical Properties
Molecular Weight: 273.356 g/mol	logS: -3.19121	SlogP: 1.8111	Reactive groups: 0

Topological Properties
Globularity: 0.0850143	Sterimol/B1: 2.1604	Sterimol/B2: 2.77906	Sterimol/B3: 3.70176
Sterimol/B4: 8.20422	Sterimol/L: 14.2812

Surface and Volume Properties
Accessible surface: 508.863	Positive charged surface: 396.924	Negative charged surface: 104.425	Volume: 285.375
Hydrophobic surface: 455.392	Hydrophilic surface: 53.471

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs02840181
PUBCHEM-ZINC01997625