MMsINC Database Search


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MMsINC code: MMs00747192

Type: Neutral
Formula: C₁₉H₁₉NO₃

SMILES:

O(CCCOc1c2ncccc2ccc1)c1ccccc1OC

InChI:

InChI=1/C19H19NO3/c1-21-16-9-2-3-10-17(16)22-13-6-14-23-18-11-4-7-15-8-5-12-20-19(15)18/h2-5,7-12H,6,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.215 kcal/mol

Physical Properties
Molecular Weight: 309.365 g/mol	logS: -4.12067	SlogP: 4.0913	Reactive groups: 0

Topological Properties
Globularity: 0.00615954	Sterimol/B1: 2.37931	Sterimol/B2: 2.37945	Sterimol/B3: 2.55823
Sterimol/B4: 7.4592	Sterimol/L: 18.2168

Surface and Volume Properties
Accessible surface: 600.907	Positive charged surface: 414.268	Negative charged surface: 180.95	Volume: 309.5
Hydrophobic surface: 562.973	Hydrophilic surface: 37.934

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.