MMsINC Database Search


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MMsINC code: MMs00820719

Type: Ionized
Formula: C₁₆H₂₃N₂O₂+

SMILES:

O=[N+]([O-])c1ccccc1\C=C\C[NH+]1CC(CC(C1)C)C

InChI:

InChI=1/C16H22N2O2/c1-13-10-14(2)12-17(11-13)9-5-7-15-6-3-4-8-16(15)18(19)20/h3-8,13-14H,9-12H2,1-2H3/p+1/b7-5+/t13-,14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1098 kcal/mol

Physical Properties
Molecular Weight: 275.372 g/mol	logS: -3.68568	SlogP: 2.1688	Reactive groups: 0

Topological Properties
Globularity: 0.05813	Sterimol/B1: 2.02787	Sterimol/B2: 2.80377	Sterimol/B3: 3.92713
Sterimol/B4: 7.07724	Sterimol/L: 15.9126

Surface and Volume Properties
Accessible surface: 528.985	Positive charged surface: 351.732	Negative charged surface: 177.253	Volume: 288.625
Hydrophobic surface: 407.954	Hydrophilic surface: 121.031

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs00820718
CHEMBRIDGE-ZINC04988442