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| SMILES: | Oc1ccc(cc1)CC([NH3+])C(=O)NCC(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC (CC(C)C)C(=O)N |
| InChI: | InChI=1/C28H38N6O6/c1-17(2)12-22(26(30)38)34-28(40)23(14-18-6-4-3-5-7-18)33-25(37)16-31-24(36)15-32-27(39)21(29)13-19-8-10-20(35)11-9-19/h3-11,17,21-23,35H,12-16,29H2,1-2H3,(H2,30,38)(H,31,36)(H,32,39)(H,33,37)(H,34,40)/p+1/t21-,22+,23+/m1/s1 |
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Potential Energy Epot(MMFF94)=101.053 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 555.656 g/mol | logS: -5.08256 | SlogP: -1.47876 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0499169 | Sterimol/B1: 2.8 | Sterimol/B2: 2.86729 | Sterimol/B3: 6.38419 | |||
| Sterimol/B4: 9.98399 | Sterimol/L: 25.3346 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 962.78 | Positive charged surface: 636.278 | Negative charged surface: 326.502 | Volume: 542.25 | |||
| Hydrophobic surface: 570.252 | Hydrophilic surface: 392.528 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 3 | Oprea's lead like rule: 0 | ||||
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