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| SMILES: | o1cccc1C([NH+]1CCOCC1)CNC(=O)C(=O)NCCc1c2c([nH]c1)cccc2 |
| InChI: | InChI=1/C22H26N4O4/c27-21(23-8-7-16-14-24-18-5-2-1-4-17(16)18)22(28)25-15-19(20-6-3-11-30-20)26-9-12-29-13-10-26/h1-6,11,14,19,24H,7-10,12-13,15H2,(H,23,27)(H,25,28)/p+1/t19-/m1/s1 |
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Potential Energy Epot(MMFF94)=70.8337 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 411.482 g/mol | logS: -3.7394 | SlogP: 0.28767 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0791256 | Sterimol/B1: 3.37528 | Sterimol/B2: 3.52204 | Sterimol/B3: 5.16809 | |||
| Sterimol/B4: 7.30632 | Sterimol/L: 18.4399 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 705.058 | Positive charged surface: 495.054 | Negative charged surface: 205.22 | Volume: 398.75 | |||
| Hydrophobic surface: 562.684 | Hydrophilic surface: 142.374 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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