MMsINC Database Search


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MMsINC code: MMs00632148

Type: Neutral
Formula: C₁₆H₁₆N₂O₂

SMILES:

o1c2c(nc1-c1cc(N)cc(C)c1O)cc(cc2)CC

InChI:

InChI=1/C16H16N2O2/c1-3-10-4-5-14-13(7-10)18-16(20-14)12-8-11(17)6-9(2)15(12)19/h4-8,19H,3,17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.441 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -5.20909	SlogP: 3.65339	Reactive groups: 0

Topological Properties
Globularity: 0.018398	Sterimol/B1: 2.05906	Sterimol/B2: 3.45661	Sterimol/B3: 4.33465
Sterimol/B4: 5.22787	Sterimol/L: 16.055

Surface and Volume Properties
Accessible surface: 521.389	Positive charged surface: 342.893	Negative charged surface: 178.496	Volume: 261.75
Hydrophobic surface: 370.688	Hydrophilic surface: 150.701

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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.