 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(C)c1cc(ccc1)C(N1CC(N(CC1C)CC=C)C)c1ccc(cc1)C(=O)NC(CC)CC |
| InChI: | InChI=1/C29H41N3O2/c1-7-17-31-19-22(5)32(20-21(31)4)28(25-11-10-12-27(18-25)34-6)23-13-15-24(16-14-23)29(33)30-26(8-2)9-3/h7,10-16,18,21-22,26,28H,1,8-9,17,19-20H2,2-6H3,(H,30,33)/t21-,22+,28-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=161.994 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 463.666 g/mol | logS: -5.47608 | SlogP: 5.3791 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0913427 | Sterimol/B1: 3.95025 | Sterimol/B2: 4.90715 | Sterimol/B3: 7.31875 | |||
| Sterimol/B4: 9.66611 | Sterimol/L: 17.1772 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 812.162 | Positive charged surface: 579.093 | Negative charged surface: 233.07 | Volume: 492.875 | |||
| Hydrophobic surface: 656.57 | Hydrophilic surface: 155.592 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | 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: 1 | Oprea's lead like rule: 0 | ||||
|
Ions/Tautomers related molecules
