MMsINC Database Search


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MMsINC code: MMs00745476

Type: Neutral
Formula: C₂₀H₂₁NO₂

SMILES:

O(CCCOc1c2ncccc2ccc1)c1cc(cc(c1)C)C

InChI:

InChI=1/C20H21NO2/c1-15-12-16(2)14-18(13-15)22-10-5-11-23-19-8-3-6-17-7-4-9-21-20(17)19/h3-4,6-9,12-14H,5,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7513 kcal/mol

Physical Properties
Molecular Weight: 307.393 g/mol	logS: -5.01813	SlogP: 4.69954	Reactive groups: 0

Topological Properties
Globularity: 0.00692853	Sterimol/B1: 2.20327	Sterimol/B2: 2.51292	Sterimol/B3: 2.52111
Sterimol/B4: 7.58905	Sterimol/L: 19.2612

Surface and Volume Properties
Accessible surface: 614.896	Positive charged surface: 403.383	Negative charged surface: 206.203	Volume: 320.125
Hydrophobic surface: 585.335	Hydrophilic surface: 29.561

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.