MMsINC Database Search


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MMsINC code: MMs02822096

Type: Neutral
Formula: C₁₆H₂₁N₂O₂+

SMILES:

O(CC[N+](C)(C)C)C(=O)\C=C\c1c2c([nH]c1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6746 kcal/mol

Physical Properties
Molecular Weight: 273.356 g/mol	logS: -2.32984	SlogP: 2.4305	Reactive groups: 0

Topological Properties
Globularity: 0.031629	Sterimol/B1: 2.36115	Sterimol/B2: 3.29598	Sterimol/B3: 4.73157
Sterimol/B4: 4.91343	Sterimol/L: 17.7216

Surface and Volume Properties
Accessible surface: 537.284	Positive charged surface: 372.266	Negative charged surface: 159.646	Volume: 281.25
Hydrophobic surface: 399.146	Hydrophilic surface: 138.138

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.