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| SMILES: | O=C1N2C(=Nc3n(CCCOC)c(cc13)C(=O)NCCCn1ccnc1)C=CC=C2 |
| InChI: | InChI=1/C21H24N6O3/c1-30-13-5-11-26-17(20(28)23-7-4-9-25-12-8-22-15-25)14-16-19(26)24-18-6-2-3-10-27(18)21(16)29/h2-3,6,8,10,12,14-15H,4-5,7,9,11,13H2,1H3,(H,23,28) |
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Potential Energy Epot(MMFF94)=45.664 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 408.462 g/mol | logS: -2.79898 | SlogP: 2.6433 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0340241 | Sterimol/B1: 2.03151 | Sterimol/B2: 2.69347 | Sterimol/B3: 4.18923 | |||
| Sterimol/B4: 12.6824 | Sterimol/L: 19.9259 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 721.221 | Positive charged surface: 514.529 | Negative charged surface: 206.691 | Volume: 387.75 | |||
| Hydrophobic surface: 587.014 | Hydrophilic surface: 134.207 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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.