 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(NCCNc1ccncc1)C1N(CCC1)C(=O)C([NH3+])Cc1ccccc1 |
| InChI: | InChI=1/C21H27N5O2/c22-18(15-16-5-2-1-3-6-16)21(28)26-14-4-7-19(26)20(27)25-13-12-24-17-8-10-23-11-9-17/h1-3,5-6,8-11,18-19H,4,7,12-15,22H2,(H,23,24)(H,25,27)/p+1/t18-,19-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=83.8532 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 382.488 g/mol | logS: -2.21107 | SlogP: 0.45387 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0672669 | Sterimol/B1: 2.40717 | Sterimol/B2: 3.20918 | Sterimol/B3: 5.38197 | |||
| Sterimol/B4: 9.25755 | Sterimol/L: 19.3372 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 699.453 | Positive charged surface: 514.265 | Negative charged surface: 185.188 | Volume: 388.5 | |||
| Hydrophobic surface: 553.008 | Hydrophilic surface: 146.445 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
