MMsINC Database Search


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

MMsINC code: MMs03254043

Type: Neutral
Formula: C₂₁H₂₇NO

SMILES:

O=C(N(CC(C)C)CC(C)C)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C21H27NO/c1-16(2)14-22(15-17(3)4)21(23)20-12-10-19(11-13-20)18-8-6-5-7-9-18/h5-13,16-17H,14-15H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=176.232 kcal/mol

Physical Properties
Molecular Weight: 309.453 g/mol	logS: -5.3129	SlogP: 5.1078	Reactive groups: 0

Topological Properties
Globularity: 0.0364793	Sterimol/B1: 2.13099	Sterimol/B2: 2.57871	Sterimol/B3: 3.63158
Sterimol/B4: 8.33129	Sterimol/L: 17.3013

Surface and Volume Properties
Accessible surface: 573.615	Positive charged surface: 342.26	Negative charged surface: 220.731	Volume: 335.375
Hydrophobic surface: 481.847	Hydrophilic surface: 91.768

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.