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MMsINC code: MMs02862215

Type: Neutral
Formula: C₂₀H₂₃NO₂

SMILES:

O(C(=O)CCN(CC)CC)C1c2c(-c3c1cccc3)cccc2

InChI:

InChI=1/C20H23NO2/c1-3-21(4-2)14-13-19(22)23-20-17-11-7-5-9-15(17)16-10-6-8-12-18(16)20/h5-12,20H,3-4,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4471 kcal/mol

Physical Properties
Molecular Weight: 309.409 g/mol	logS: -4.74962	SlogP: 4.127	Reactive groups: 1

Topological Properties
Globularity: 0.0420289	Sterimol/B1: 3.20618	Sterimol/B2: 3.83298	Sterimol/B3: 3.85539
Sterimol/B4: 7.91846	Sterimol/L: 15.6843

Surface and Volume Properties
Accessible surface: 602.7	Positive charged surface: 371.747	Negative charged surface: 219.432	Volume: 323.125
Hydrophobic surface: 530.962	Hydrophilic surface: 71.738

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs02862216
PUBCHEM-ZINC02037843