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MMsINC code: MMs03030253

Type: Neutral
Formula: C₂₀H₂₃NO₂

SMILES:

Oc1cc(ccc1)C1(CCCN(C1)CC(=O)c1ccccc1)C

InChI:

InChI=1/C20H23NO2/c1-20(17-9-5-10-18(22)13-17)11-6-12-21(15-20)14-19(23)16-7-3-2-4-8-16/h2-5,7-10,13,22H,6,11-12,14-15H2,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.068 kcal/mol

Physical Properties
Molecular Weight: 309.409 g/mol	logS: -3.68381	SlogP: 3.6286	Reactive groups: 0

Topological Properties
Globularity: 0.0481274	Sterimol/B1: 2.24491	Sterimol/B2: 3.53056	Sterimol/B3: 5.06292
Sterimol/B4: 6.20063	Sterimol/L: 17.8597

Surface and Volume Properties
Accessible surface: 571.538	Positive charged surface: 359.154	Negative charged surface: 212.384	Volume: 317.125
Hydrophobic surface: 478.858	Hydrophilic surface: 92.68

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03030254
PUBCHEM-ZINC03637867