MMsINC Database Search


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MMsINC code: MMs00055367

Type: Neutral
Formula: C₂₀H₂₁NO₂

SMILES:

O(C(=O)C)CCCCn1c2c(cc1-c1ccccc1)cccc2

InChI:

InChI=1/C20H21NO2/c1-16(22)23-14-8-7-13-21-19-12-6-5-11-18(19)15-20(21)17-9-3-2-4-10-17/h2-6,9-12,15H,7-8,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2542 kcal/mol

Physical Properties
Molecular Weight: 307.393 g/mol	logS: -4.78304	SlogP: 4.918	Reactive groups: 0

Topological Properties
Globularity: 0.0434147	Sterimol/B1: 3.43965	Sterimol/B2: 3.44873	Sterimol/B3: 5.93025
Sterimol/B4: 7.71486	Sterimol/L: 16.0962

Surface and Volume Properties
Accessible surface: 589.301	Positive charged surface: 345.536	Negative charged surface: 239.125	Volume: 318.875
Hydrophobic surface: 535.74	Hydrophilic surface: 53.561

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.