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| SMILES: | O=C(NCC[NH+](C)C)c1c2c(c(cc1)C(=O)NCC[NH+](C)C)c(ccc2C(=O)NC C[NH+](C)C)C(=O)NCC[NH+](C)C |
| InChI: | InChI=1/C30H48N8O4/c1-35(2)17-13-31-27(39)21-9-10-23(29(41)33-15-19-37(5)6)26-24(30(42)34-16-20-38(7)8)12-11-22(25(21)26)28(40)32-14-18-36(3)4/h9-12H,13-20H2,1-8H3,(H,31,39)(H,32,40)(H,33,41)(H,34,42)/p+4 |
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Potential Energy Epot(MMFF94)=147.907 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 588.798 g/mol | logS: -3.34128 | SlogP: -5.663 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.100187 | Sterimol/B1: 2.4027 | Sterimol/B2: 4.67815 | Sterimol/B3: 5.31924 | |||
| Sterimol/B4: 10.9939 | Sterimol/L: 19.1478 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 984.979 | Positive charged surface: 884.082 | Negative charged surface: 99.6239 | Volume: 613 | |||
| Hydrophobic surface: 658.128 | Hydrophilic surface: 326.851 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 4 | |||
| Chiral centers: 0 | ||||||
| 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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