 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(c1ccccc1)c1n(ccc1)CC(=O)NCCCN1CCCCC1C |
| InChI: | InChI=1/C22H29N3O2/c1-18-9-5-6-14-24(18)16-8-13-23-21(26)17-25-15-7-12-20(25)22(27)19-10-3-2-4-11-19/h2-4,7,10-12,15,18H,5-6,8-9,13-14,16-17H2,1H3,(H,23,26)/t18-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=72.5661 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 367.493 g/mol | logS: -3.30143 | SlogP: 3.3662 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0418869 | Sterimol/B1: 2.48174 | Sterimol/B2: 2.73451 | Sterimol/B3: 4.7463 | |||
| Sterimol/B4: 8.25983 | Sterimol/L: 19.5904 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 683.201 | Positive charged surface: 469.3 | Negative charged surface: 213.901 | Volume: 378.875 | |||
| Hydrophobic surface: 583.461 | Hydrophilic surface: 99.74 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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
