 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(N(Cc1ccccc1)Cc1n(ccc1)C)CN(C(C)C)C(=O)NC1CCCCC1 |
| InChI: | InChI=1/C25H36N4O2/c1-20(2)29(25(31)26-22-13-8-5-9-14-22)19-24(30)28(17-21-11-6-4-7-12-21)18-23-15-10-16-27(23)3/h4,6-7,10-12,15-16,20,22H,5,8-9,13-14,17-19H2,1-3H3,(H,26,31) |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=72.793 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 424.589 g/mol | logS: -3.71643 | SlogP: 5.1986 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0707326 | Sterimol/B1: 2.08059 | Sterimol/B2: 3.76785 | Sterimol/B3: 5.18675 | |||
| Sterimol/B4: 10.3473 | Sterimol/L: 17.9552 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 708.194 | Positive charged surface: 481.514 | Negative charged surface: 226.68 | Volume: 442.625 | |||
| Hydrophobic surface: 600.493 | Hydrophilic surface: 107.701 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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 | ||||
|
Ions/Tautomers related molecules: no related molecules available.