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MMsINC code: MMs02112870

Type: Neutral
Formula: C₂₀H₂₇NO₂

SMILES:

OCCNC(=O)CC1(C2CC3CC1CC(C2)C3)c1ccccc1

InChI:

InChI=1/C20H27NO2/c22-7-6-21-19(23)13-20(16-4-2-1-3-5-16)17-9-14-8-15(11-17)12-18(20)10-14/h1-5,14-15,17-18,22H,6-13H2,(H,21,23)/t14-,15+,17-,18+,20-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.796 kcal/mol

Physical Properties
Molecular Weight: 313.441 g/mol	logS: -5.60272	SlogP: 2.8791	Reactive groups: 0

Topological Properties
Globularity: 0.201354	Sterimol/B1: 2.55867	Sterimol/B2: 3.87492	Sterimol/B3: 3.98904
Sterimol/B4: 9.41077	Sterimol/L: 13.5502

Surface and Volume Properties
Accessible surface: 539.076	Positive charged surface: 413.721	Negative charged surface: 125.355	Volume: 316
Hydrophobic surface: 467.305	Hydrophilic surface: 71.771

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.