MMsINC Database Search


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MMsINC code: MMs00820718

Type: Neutral
Formula: C₁₆H₂₂N₂O₂

SMILES:

O=[N+]([O-])c1ccccc1\C=C\CN1CC(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/b7-5+/t13-,14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2536 kcal/mol

Physical Properties
Molecular Weight: 274.364 g/mol	logS: -3.71007	SlogP: 3.5859	Reactive groups: 0

Topological Properties
Globularity: 0.112606	Sterimol/B1: 1.99176	Sterimol/B2: 3.64144	Sterimol/B3: 5.29965
Sterimol/B4: 6.94951	Sterimol/L: 15.6015

Surface and Volume Properties
Accessible surface: 530.304	Positive charged surface: 333.215	Negative charged surface: 197.089	Volume: 281.875
Hydrophobic surface: 403.511	Hydrophilic surface: 126.793

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

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Ions/Tautomers related molecules

MMs00820719
CHEMBRIDGE-ZINC04988442