 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(N(CCC)CC(=O)NCC(=O)Nc1ccccc1)C1CCCCC1 |
| InChI: | InChI=1/C20H29N3O3/c1-2-13-23(20(26)16-9-5-3-6-10-16)15-19(25)21-14-18(24)22-17-11-7-4-8-12-17/h4,7-8,11-12,16H,2-3,5-6,9-10,13-15H2,1H3,(H,21,25)(H,22,24) |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=83.5996 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 359.47 g/mol | logS: -4.20962 | SlogP: 2.5602 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0566151 | Sterimol/B1: 2.21757 | Sterimol/B2: 3.30073 | Sterimol/B3: 3.61318 | |||
| Sterimol/B4: 10.9288 | Sterimol/L: 17.6139 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 670.397 | Positive charged surface: 468.173 | Negative charged surface: 202.224 | Volume: 365 | |||
| Hydrophobic surface: 538.089 | Hydrophilic surface: 132.308 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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: 0 | Oprea's lead like rule: 1 | ||||
|
Ions/Tautomers related molecules: no related molecules available.