MMsINC Database Search


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MMsINC code: MMs02975119

Type: Neutral
Formula: C₁₉H₁₉NO₂

SMILES:

O(CCCOc1c2ncccc2ccc1)c1ccccc1C

InChI:

InChI=1/C19H19NO2/c1-15-7-2-3-10-17(15)21-13-6-14-22-18-11-4-8-16-9-5-12-20-19(16)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)=89.44 kcal/mol

Physical Properties
Molecular Weight: 293.366 g/mol	logS: -4.23076	SlogP: 4.39112	Reactive groups: 0

Topological Properties
Globularity: 0.00678196	Sterimol/B1: 2.38026	Sterimol/B2: 2.51282	Sterimol/B3: 2.58208
Sterimol/B4: 7.30794	Sterimol/L: 18.2876

Surface and Volume Properties
Accessible surface: 583.596	Positive charged surface: 377.484	Negative charged surface: 200.643	Volume: 300
Hydrophobic surface: 558.796	Hydrophilic surface: 24.8

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.