MMsINC Database Search


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MMsINC code: MMs00746023

Type: Neutral
Formula: C₂₀H₂₁NO₂

SMILES:

O(CCCCOc1c2ncccc2ccc1)c1cc(ccc1)C

InChI:

InChI=1/C20H21NO2/c1-16-7-4-10-18(15-16)22-13-2-3-14-23-19-11-5-8-17-9-6-12-21-20(17)19/h4-12,15H,2-3,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0161 kcal/mol

Physical Properties
Molecular Weight: 307.393 g/mol	logS: -4.74598	SlogP: 4.78122	Reactive groups: 0

Topological Properties
Globularity: 0.00611896	Sterimol/B1: 2.38757	Sterimol/B2: 2.51295	Sterimol/B3: 3.92047
Sterimol/B4: 6.04048	Sterimol/L: 20.4921

Surface and Volume Properties
Accessible surface: 620.029	Positive charged surface: 405.167	Negative charged surface: 209.551	Volume: 317.75
Hydrophobic surface: 590.315	Hydrophilic surface: 29.714

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.