MMsINC Database Search


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MMsINC code: MMs00087275

Type: Neutral
Formula: C₁₆H₁₆N₂O₂

SMILES:

O(C)c1ccc(cc1)C(O)c1nc2c(n1C)cccc2

InChI:

InChI=1/C16H16N2O2/c1-18-14-6-4-3-5-13(14)17-16(18)15(19)11-7-9-12(20-2)10-8-11/h3-10,15,19H,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4785 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -3.11971	SlogP: 3.1183	Reactive groups: 0

Topological Properties
Globularity: 0.123838	Sterimol/B1: 2.09695	Sterimol/B2: 2.83923	Sterimol/B3: 5.02777
Sterimol/B4: 7.18366	Sterimol/L: 14.9089

Surface and Volume Properties
Accessible surface: 502.441	Positive charged surface: 328.393	Negative charged surface: 174.047	Volume: 264.5
Hydrophobic surface: 435.988	Hydrophilic surface: 66.453

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.