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| SMILES: | O(Cc1ccccc1)C(=O)NCC(=O)NCC(=O)NC(CCCNC(=[NH2+])N)C(=O)Nc1cc 2c(cc1)cccc2 |
| InChI: | InChI=1/C28H33N7O5/c29-27(30)31-14-6-11-23(26(38)34-22-13-12-20-9-4-5-10-21(20)15-22)35-25(37)17-32-24(36)16-33-28(39)40-18-19-7-2-1-3-8-19/h1-5,7-10,12-13,15,23H,6,11,14,16-18H2,(H,32,36)(H,33,39)(H,34,38)(H,35,37)(H4,29,30,31)/p+1/t23-/m0/s1 |
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Potential Energy Epot(MMFF94)=-1.52592 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 548.624 g/mol | logS: -6.52697 | SlogP: 0.0157 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0313829 | Sterimol/B1: 2.90802 | Sterimol/B2: 4.05462 | Sterimol/B3: 5.25898 | |||
| Sterimol/B4: 12.2373 | Sterimol/L: 26.6883 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 981.793 | Positive charged surface: 638.859 | Negative charged surface: 331.561 | Volume: 523.625 | |||
| Hydrophobic surface: 634.75 | Hydrophilic surface: 347.043 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 3 | |||
| Chiral centers: 1 | ||||||
| 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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