 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(NC(C(C)C)C(=O)NC1CCN(CC1)Cc1ccccc1)C1CCCCC1 |
| InChI: | InChI=1/C24H37N3O2/c1-18(2)22(26-23(28)20-11-7-4-8-12-20)24(29)25-21-13-15-27(16-14-21)17-19-9-5-3-6-10-19/h3,5-6,9-10,18,20-22H,4,7-8,11-17H2,1-2H3,(H,25,29)(H,26,28)/t22-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=64.2805 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 399.579 g/mol | logS: -4.73912 | SlogP: 3.7547 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.062918 | Sterimol/B1: 3.12563 | Sterimol/B2: 3.67095 | Sterimol/B3: 5.31383 | |||
| Sterimol/B4: 7.26524 | Sterimol/L: 20.8664 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 723.347 | Positive charged surface: 532.301 | Negative charged surface: 191.046 | Volume: 422.125 | |||
| Hydrophobic surface: 629.569 | Hydrophilic surface: 93.778 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
Ions/Tautomers related molecules
