 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | n1n(c2NC3CCC4C5CCC(C(CCCC(C)C)C)C5(CCC4C3(Cc2c1)C)C)-c1ccccc 1 |
| InChI: | InChI=1/C33H49N3/c1-22(2)10-9-11-23(3)27-15-16-28-26-14-17-30-33(5,29(26)18-19-32(27,28)4)20-24-21-34-36(31(24)35-30)25-12-7-6-8-13-25/h6-8,12-13,21-23,26-30,35H,9-11,14-20H2,1-5H3/t23-,26-,27+,28+,29+,30-,32+,33+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=248.93 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 487.776 g/mol | logS: -11.4173 | SlogP: 8.53007 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.235352 | Sterimol/B1: 4.41132 | Sterimol/B2: 5.57791 | Sterimol/B3: 6.72644 | |||
| Sterimol/B4: 7.94318 | Sterimol/L: 16.7877 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 764.057 | Positive charged surface: 532.695 | Negative charged surface: 231.361 | Volume: 519.75 | |||
| Hydrophobic surface: 657.217 | Hydrophilic surface: 106.84 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
|
Ions/Tautomers related molecules: no related molecules available.