MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01652199

Type: Neutral
Formula: C₁₉H₂₉NO₂

SMILES:

O(CC(=O)NC1CCCC(C)C1C)c1c(cc(cc1C)C)C

InChI:

InChI=1/C19H29NO2/c1-12-9-14(3)19(15(4)10-12)22-11-18(21)20-17-8-6-7-13(2)16(17)5/h9-10,13,16-17H,6-8,11H2,1-5H3,(H,20,21)/t13-,16+,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4118 kcal/mol

Physical Properties
Molecular Weight: 303.446 g/mol	logS: -4.59082	SlogP: 3.93156	Reactive groups: 0

Topological Properties
Globularity: 0.0393483	Sterimol/B1: 2.53008	Sterimol/B2: 4.07267	Sterimol/B3: 4.16387
Sterimol/B4: 5.12185	Sterimol/L: 18.2199

Surface and Volume Properties
Accessible surface: 599.671	Positive charged surface: 413.325	Negative charged surface: 186.347	Volume: 329.875
Hydrophobic surface: 525.145	Hydrophilic surface: 74.526

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.