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| SMILES: | P(O)(O)(=O)CCCOc1cc2c(n(Cc3ccccc3)c(C)c2CC(=O)N)cc1 |
| InChI: | InChI=1/C21H25N2O5P/c1-15-18(13-21(22)24)19-12-17(28-10-5-11-29(25,26)27)8-9-20(19)23(15)14-16-6-3-2-4-7-16/h2-4,6-9,12H,5,10-11,13-14H2,1H3,(H2,22,24)(H2,25,26,27) |
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Potential Energy Epot(MMFF94)=29.4416 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 416.414 g/mol | logS: -3.5463 | SlogP: 2.16859 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0480132 | Sterimol/B1: 3.4501 | Sterimol/B2: 4.06506 | Sterimol/B3: 6.10896 | |||
| Sterimol/B4: 7.96703 | Sterimol/L: 18.9108 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 699.599 | Positive charged surface: 421.651 | Negative charged surface: 274.087 | Volume: 387.5 | |||
| Hydrophobic surface: 445.547 | Hydrophilic surface: 254.052 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.