 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(C)c1c(OC)c2C=3C(=CC(=O)C(N4CC5(CC(CC4C5)(C)C)C)=CC=3)C([NH 2+]C)CCc2cc1OC |
| InChI: | InChI=1/C30H40N2O4/c1-29(2)14-19-15-30(3,16-29)17-32(19)23-11-9-20-21(13-24(23)33)22(31-4)10-8-18-12-25(34-5)27(35-6)28(36-7)26(18)20/h9,11-13,19,22,31H,8,10,14-17H2,1-7H3/p+1/t19-,22-,30-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=178.494 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 493.668 g/mol | logS: -6.03134 | SlogP: 3.89737 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.116994 | Sterimol/B1: 3.1147 | Sterimol/B2: 3.65047 | Sterimol/B3: 5.95775 | |||
| Sterimol/B4: 9.64839 | Sterimol/L: 18.9777 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 788.621 | Positive charged surface: 656.856 | Negative charged surface: 131.765 | Volume: 507.125 | |||
| Hydrophobic surface: 649.803 | Hydrophilic surface: 138.818 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| 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: 0 | ||||
|
