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| SMILES: | O1C2n3c4c(c5c(c6c7c(n(c46)C1(C)C(OC)C([NH2+]C)C2)cccc7)C(O)N C5=O)c1c3cccc1 |
| InChI: | InChI=1/C28H26N4O4/c1-28-25(35-3)15(29-2)12-18(36-28)31-16-10-6-4-8-13(16)19-21-22(27(34)30-26(21)33)20-14-9-5-7-11-17(14)32(28)24(20)23(19)31/h4-11,15,18,25,27,29,34H,12H2,1-3H3,(H,30,33)/p+1/t15-,18-,25-,27-,28+/m1/s1 |
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Potential Energy Epot(MMFF94)=98.0895 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 483.548 g/mol | logS: -6.18396 | SlogP: 3.3212 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.178248 | Sterimol/B1: 2.23415 | Sterimol/B2: 4.95042 | Sterimol/B3: 7.37756 | |||
| Sterimol/B4: 7.52343 | Sterimol/L: 14.9188 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 654.268 | Positive charged surface: 442.887 | Negative charged surface: 195.555 | Volume: 447.25 | |||
| Hydrophobic surface: 491.666 | Hydrophilic surface: 162.602 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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