MMsINC Database Search


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MMsINC code: MMs00747127

Type: Neutral
Formula: C₁₉H₁₉NO₂

SMILES:

O(CCOc1ccc(cc1)CC)c1c2ncccc2ccc1

InChI:

InChI=1/C19H19NO2/c1-2-15-8-10-17(11-9-15)21-13-14-22-18-7-3-5-16-6-4-12-20-19(16)18/h3-12H,2,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.158 kcal/mol

Physical Properties
Molecular Weight: 293.366 g/mol	logS: -4.85766	SlogP: 4.25497	Reactive groups: 0

Topological Properties
Globularity: 0.0325642	Sterimol/B1: 2.98494	Sterimol/B2: 3.78665	Sterimol/B3: 4.43931
Sterimol/B4: 5.13623	Sterimol/L: 18.4886

Surface and Volume Properties
Accessible surface: 583.293	Positive charged surface: 381.948	Negative charged surface: 196.242	Volume: 300.25
Hydrophobic surface: 531.774	Hydrophilic surface: 51.519

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.