 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(NCCN(CC)CC)c1c2CCCCc2nc2c1cccc2 |
| InChI: | InChI=1/C20H27N3O/c1-3-23(4-2)14-13-21-20(24)19-15-9-5-7-11-17(15)22-18-12-8-6-10-16(18)19/h5,7,9,11H,3-4,6,8,10,12-14H2,1-2H3,(H,21,24) |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=67.8802 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 325.456 g/mol | logS: -3.76067 | SlogP: 3.18514 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0694386 | Sterimol/B1: 2.26498 | Sterimol/B2: 3.40489 | Sterimol/B3: 5.25004 | |||
| Sterimol/B4: 8.61937 | Sterimol/L: 15.2719 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 617.025 | Positive charged surface: 435.516 | Negative charged surface: 177.771 | Volume: 340.625 | |||
| Hydrophobic surface: 521.011 | Hydrophilic surface: 96.014 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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
