 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(C)c1cc(OC)ccc1-c1cc2c(NC(=O)C3N(CCC(NC(=O)C4CC[NH2+]CC4)C3 )C2=O)cc1 |
| InChI: | InChI=1/C27H32N4O5/c1-35-19-4-5-20(24(15-19)36-2)17-3-6-22-21(13-17)27(34)31-12-9-18(14-23(31)26(33)30-22)29-25(32)16-7-10-28-11-8-16/h3-6,13,15-16,18,23,28H,7-12,14H2,1-2H3,(H,29,32)(H,30,33)/p+1/t18-,23-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=101.493 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 493.584 g/mol | logS: -5.07945 | SlogP: 1.3857 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0576123 | Sterimol/B1: 2.27372 | Sterimol/B2: 3.65989 | Sterimol/B3: 6.25425 | |||
| Sterimol/B4: 8.00385 | Sterimol/L: 24.1349 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 812.222 | Positive charged surface: 634.604 | Negative charged surface: 176.817 | Volume: 473.125 | |||
| Hydrophobic surface: 617.483 | Hydrophilic surface: 194.739 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | 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: 0 | ||||
|
