MMsINC Database Search


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MMsINC code: MMs03297103

Type: Neutral
Formula: C₁₈H₂₂N₂O₃

SMILES:

Oc1cc(O)c(N=Nc2ccccc2O)cc1CCCCCC

InChI:

InChI=1/C18H22N2O3/c1-2-3-4-5-8-13-11-15(18(23)12-17(13)22)20-19-14-9-6-7-10-16(14)21/h6-7,9-12,21-23H,2-5,8H2,1H3/b20-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.719 kcal/mol

Physical Properties
Molecular Weight: 314.385 g/mol	logS: -4.9284	SlogP: 5.34157	Reactive groups: 0

Topological Properties
Globularity: 0.0410434	Sterimol/B1: 2.12043	Sterimol/B2: 3.2532	Sterimol/B3: 4.40184
Sterimol/B4: 8.33853	Sterimol/L: 18.1724

Surface and Volume Properties
Accessible surface: 619.896	Positive charged surface: 416.458	Negative charged surface: 203.438	Volume: 315
Hydrophobic surface: 465.664	Hydrophilic surface: 154.232

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.