MMsINC Database Search


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MMsINC code: MMs00745284

Type: Neutral
Formula: C₁₉H₁₉NO₃

SMILES:

O(CCOc1c2ncccc2ccc1)c1ccccc1OCC

InChI:

InChI=1/C19H19NO3/c1-2-21-16-9-3-4-10-17(16)22-13-14-23-18-11-5-7-15-8-6-12-20-19(15)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)=108.494 kcal/mol

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

Topological Properties
Globularity: 0.108601	Sterimol/B1: 2.35368	Sterimol/B2: 2.46778	Sterimol/B3: 5.91536
Sterimol/B4: 8.04701	Sterimol/L: 15.8868

Surface and Volume Properties
Accessible surface: 601.377	Positive charged surface: 401.179	Negative charged surface: 195.066	Volume: 308.625
Hydrophobic surface: 545.189	Hydrophilic surface: 56.188

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.