 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C1NC(CC1)C(=O)NC(=O)C([NH2+]C(Cc1ccccc1)C)Cc1nc[nH]c1 |
| InChI: | InChI=1/C20H25N5O3/c1-13(9-14-5-3-2-4-6-14)23-17(10-15-11-21-12-22-15)20(28)25-19(27)16-7-8-18(26)24-16/h2-6,11-13,16-17,23H,7-10H2,1H3,(H,21,22)(H,24,26)(H,25,27,28)/p+1/t13-,16+,17+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=48.7831 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 384.46 g/mol | logS: -3.04116 | SlogP: -0.56326 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.149983 | Sterimol/B1: 2.41087 | Sterimol/B2: 6.42146 | Sterimol/B3: 6.60764 | |||
| Sterimol/B4: 6.92353 | Sterimol/L: 16.7911 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 670.99 | Positive charged surface: 455.103 | Negative charged surface: 215.887 | Volume: 374 | |||
| Hydrophobic surface: 462.938 | Hydrophilic surface: 208.052 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
