MMsINC Database Search


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MMsINC code: MMs01079522

Type: Neutral
Formula: C₂₀H₁₉NO₂

SMILES:

Oc1ccc2c(cccc2)c1\C=N\c1cc(ccc1O)CCC

InChI:

InChI=1/C20H19NO2/c1-2-5-14-8-10-20(23)18(12-14)21-13-17-16-7-4-3-6-15(16)9-11-19(17)22/h3-4,6-13,22-23H,2,5H2,1H3/b21-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2736 kcal/mol

Physical Properties
Molecular Weight: 305.377 g/mol	logS: -5.96796	SlogP: 4.95407	Reactive groups: 0

Topological Properties
Globularity: 0.0337371	Sterimol/B1: 2.51212	Sterimol/B2: 2.88703	Sterimol/B3: 3.27346
Sterimol/B4: 8.64838	Sterimol/L: 15.3487

Surface and Volume Properties
Accessible surface: 572.351	Positive charged surface: 351.97	Negative charged surface: 210.052	Volume: 307
Hydrophobic surface: 460.21	Hydrophilic surface: 112.141

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.