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MMsINC code: MMs01628389

Type: Neutral
Formula: C₂₀H₂₇NO₂

SMILES:

O(C)c1cc(ccc1)C(=O)NCCC12CC3CC(C1)CC(C2)C3

InChI:

InChI=1/C20H27NO2/c1-23-18-4-2-3-17(10-18)19(22)21-6-5-20-11-14-7-15(12-20)9-16(8-14)13-20/h2-4,10,14-16H,5-9,11-13H2,1H3,(H,21,22)/t14-,15+,16-,20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6874 kcal/mol

Physical Properties
Molecular Weight: 313.441 g/mol	logS: -6.44123	SlogP: 4.0315	Reactive groups: 0

Topological Properties
Globularity: 0.0455187	Sterimol/B1: 3.28619	Sterimol/B2: 3.62428	Sterimol/B3: 3.62595
Sterimol/B4: 5.1158	Sterimol/L: 18.3096

Surface and Volume Properties
Accessible surface: 581.243	Positive charged surface: 436.644	Negative charged surface: 144.6	Volume: 319.875
Hydrophobic surface: 527.286	Hydrophilic surface: 53.957

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.