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| SMILES: | O1C2n3c4c(c5c(CNC5=O)c5c6c(n(c45)C1(C)C(OC)C([NH2+]C)C2)c(O) ccc6)c1cc(O)ccc13 |
| InChI: | InChI=1/C28H26N4O5/c1-28-26(36-3)16(29-2)10-19(37-28)31-17-8-7-12(33)9-14(17)21-22-15(11-30-27(22)35)20-13-5-4-6-18(34)23(13)32(28)25(20)24(21)31/h4-9,16,19,26,29,33-34H,10-11H2,1-3H3,(H,30,35)/p+1/t16-,19-,26-,28+/m1/s1 |
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Potential Energy Epot(MMFF94)=103.048 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 499.547 g/mol | logS: -5.78187 | SlogP: 3.4124 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.168548 | Sterimol/B1: 2.14288 | Sterimol/B2: 4.75854 | Sterimol/B3: 7.28148 | |||
| Sterimol/B4: 7.59815 | Sterimol/L: 15.4678 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 670.684 | Positive charged surface: 459.084 | Negative charged surface: 191.411 | Volume: 451.125 | |||
| Hydrophobic surface: 481.837 | Hydrophilic surface: 188.847 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| 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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