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| SMILES: | O1C2n3c4c(c5c(CNC5=O)c5c6c(n(c45)C1(C)C(OC)C([NH2+]C)C2)cccc 6)c1c3cccc1 |
| InChI: | InChI=1/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/p+1/t17-,20-,26-,28+/m1/s1 |
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Potential Energy Epot(MMFF94)=114.563 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 467.549 g/mol | logS: -6.50577 | SlogP: 4.0012 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.171155 | Sterimol/B1: 2.19903 | Sterimol/B2: 4.71553 | Sterimol/B3: 7.21534 | |||
| Sterimol/B4: 7.56336 | Sterimol/L: 14.9693 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 646.463 | Positive charged surface: 442.668 | Negative charged surface: 186.238 | Volume: 439.625 | |||
| Hydrophobic surface: 514.072 | Hydrophilic surface: 132.391 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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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