MMsINC Database Search


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MMsINC code: MMs00107773

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

O(CC(O)Cn1nc(cc1C)C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C18H20N2O2/c1-13-10-14(2)20(19-13)11-16(21)12-22-18-9-5-7-15-6-3-4-8-17(15)18/h3-10,16,21H,11-12H2,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6743 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -3.86177	SlogP: 3.35944	Reactive groups: 0

Topological Properties
Globularity: 0.0734063	Sterimol/B1: 2.23635	Sterimol/B2: 3.40579	Sterimol/B3: 5.79904
Sterimol/B4: 6.34631	Sterimol/L: 17.0653

Surface and Volume Properties
Accessible surface: 564.214	Positive charged surface: 345.696	Negative charged surface: 208.533	Volume: 301.25
Hydrophobic surface: 515.356	Hydrophilic surface: 48.858

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.