MMsINC Database Search


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MMsINC code: MMs02847764

Type: Neutral
Formula: C₁₆H₂₀N₂O₂

SMILES:

O(CC(O)CC(N(C)C)=N)c1c2c(ccc1)cccc2

InChI:

InChI=1/C16H20N2O2/c1-18(2)16(17)10-13(19)11-20-15-9-5-7-12-6-3-4-8-14(12)15/h3-9,13,17,19H,10-11H2,1-2H3/b17-16+/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.577 kcal/mol

Physical Properties
Molecular Weight: 272.348 g/mol	logS: -3.25986	SlogP: 2.50847	Reactive groups: 1

Topological Properties
Globularity: 0.0189042	Sterimol/B1: 2.53476	Sterimol/B2: 3.66139	Sterimol/B3: 3.84466
Sterimol/B4: 6.08574	Sterimol/L: 16.9335

Surface and Volume Properties
Accessible surface: 537.309	Positive charged surface: 374.824	Negative charged surface: 152.248	Volume: 279.25
Hydrophobic surface: 461.561	Hydrophilic surface: 75.748

Pharmacophoric Properties
Hydrogen bond donors: 2	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.