MMsINC Database Search


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MMsINC code: MMs01635481

Type: Neutral
Formula: C₁₆H₁₆N₂O₂

SMILES:

O=[N+]([O-])c1cc(ccc1)CN1c2c(CC1C)cccc2

InChI:

InChI=1/C16H16N2O2/c1-12-9-14-6-2-3-8-16(14)17(12)11-13-5-4-7-15(10-13)18(19)20/h2-8,10,12H,9,11H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.049 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -4.3815	SlogP: 3.81237	Reactive groups: 0

Topological Properties
Globularity: 0.0866266	Sterimol/B1: 2.11101	Sterimol/B2: 3.00801	Sterimol/B3: 3.30149
Sterimol/B4: 8.36577	Sterimol/L: 13.448

Surface and Volume Properties
Accessible surface: 474.155	Positive charged surface: 256.957	Negative charged surface: 217.199	Volume: 260.125
Hydrophobic surface: 365.496	Hydrophilic surface: 108.659

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.