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MMsINC code: MMs00801265

Type: Neutral
Formula: C₂₀H₂₇NO₂

SMILES:

O(CC(=O)NCCC12CC3CC(C1)CC(C2)C3)c1ccccc1

InChI:

InChI=1/C20H27NO2/c22-19(14-23-18-4-2-1-3-5-18)21-7-6-20-11-15-8-16(12-20)10-17(9-15)13-20/h1-5,15-17H,6-14H2,(H,21,22)/t15-,16+,17-,20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7137 kcal/mol

Physical Properties
Molecular Weight: 313.441 g/mol	logS: -6.46767	SlogP: 3.7881	Reactive groups: 0

Topological Properties
Globularity: 0.0421099	Sterimol/B1: 3.51782	Sterimol/B2: 3.62335	Sterimol/B3: 3.6256
Sterimol/B4: 4.32205	Sterimol/L: 18.8484

Surface and Volume Properties
Accessible surface: 589.653	Positive charged surface: 416.752	Negative charged surface: 172.902	Volume: 323.75
Hydrophobic surface: 527.328	Hydrophilic surface: 62.325

Pharmacophoric Properties
Hydrogen bond donors: 1	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.