MMsINC Database Search


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MMsINC code: MMs03188407

Type: Neutral
Formula: C₂₀H₁₉NO₂

SMILES:

O(CC)c1cc(ccc1)\C=C\c1nc2c(cc1)cccc2OC

InChI:

InChI=1/C20H19NO2/c1-3-23-18-8-4-6-15(14-18)10-12-17-13-11-16-7-5-9-19(22-2)20(16)21-17/h4-14H,3H2,1-2H3/b12-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.474 kcal/mol

Physical Properties
Molecular Weight: 305.377 g/mol	logS: -4.80159	SlogP: 4.8125	Reactive groups: 0

Topological Properties
Globularity: 0.00514369	Sterimol/B1: 2.37511	Sterimol/B2: 2.37603	Sterimol/B3: 3.72958
Sterimol/B4: 7.25086	Sterimol/L: 18.6439

Surface and Volume Properties
Accessible surface: 597.857	Positive charged surface: 377.601	Negative charged surface: 214.721	Volume: 313.375
Hydrophobic surface: 542.831	Hydrophilic surface: 55.026

Pharmacophoric Properties
Hydrogen bond donors: 0	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.