MMsINC Database Search


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MMsINC code: MMs00746336

Type: Neutral
Formula: C₁₉H₁₉NO₃

SMILES:

O(CCOc1c2ncccc2ccc1)c1cc(OCC)ccc1

InChI:

InChI=1/C19H19NO3/c1-2-21-16-8-4-9-17(14-16)22-12-13-23-18-10-3-6-15-7-5-11-20-19(15)18/h3-11,14H,2,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.952 kcal/mol

Physical Properties
Molecular Weight: 309.365 g/mol	logS: -4.24611	SlogP: 4.0913	Reactive groups: 0

Topological Properties
Globularity: 0.0457042	Sterimol/B1: 2.55841	Sterimol/B2: 3.21129	Sterimol/B3: 4.62635
Sterimol/B4: 6.69962	Sterimol/L: 18.143

Surface and Volume Properties
Accessible surface: 603.786	Positive charged surface: 403.007	Negative charged surface: 195.347	Volume: 307.875
Hydrophobic surface: 544.8	Hydrophilic surface: 58.986

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.