 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(NC(C(=O)Nc1cc2c(cc1)cccc2)C)C1N(CCC1)C(=O)C([NH3+])C |
| InChI: | InChI=1/C21H26N4O3/c1-13(22)21(28)25-11-5-8-18(25)20(27)23-14(2)19(26)24-17-10-9-15-6-3-4-7-16(15)12-17/h3-4,6-7,9-10,12-14,18H,5,8,11,22H2,1-2H3,(H,23,27)(H,24,26)/p+1/t13-,14-,18-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=82.9424 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 383.472 g/mol | logS: -4.57777 | SlogP: 0.9044 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0447891 | Sterimol/B1: 2.68785 | Sterimol/B2: 3.09939 | Sterimol/B3: 4.55024 | |||
| Sterimol/B4: 6.47187 | Sterimol/L: 20.3929 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 683.031 | Positive charged surface: 452.759 | Negative charged surface: 220.09 | Volume: 380.625 | |||
| Hydrophobic surface: 502.792 | Hydrophilic surface: 180.239 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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 | ||||
|
