MMsINC Database Search


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MMsINC code: MMs00747118

Type: Neutral
Formula: C₂₀H₂₁NO₃

SMILES:

O(CCCCOc1c2ncccc2ccc1)c1cc(OC)ccc1

InChI:

InChI=1/C20H21NO3/c1-22-17-9-5-10-18(15-17)23-13-2-3-14-24-19-11-4-7-16-8-6-12-21-20(16)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)=98.6734 kcal/mol

Physical Properties
Molecular Weight: 323.392 g/mol	logS: -4.32244	SlogP: 4.4814	Reactive groups: 0

Topological Properties
Globularity: 0.00550626	Sterimol/B1: 2.3729	Sterimol/B2: 2.38618	Sterimol/B3: 4.42398
Sterimol/B4: 5.55142	Sterimol/L: 21.6222

Surface and Volume Properties
Accessible surface: 630.965	Positive charged surface: 439.27	Negative charged surface: 185.725	Volume: 326.875
Hydrophobic surface: 590.596	Hydrophilic surface: 40.369

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.