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| SMILES: | O=C1N2C(=Nc3n(CCCOC)c(cc13)C(=O)NCCCn1ccnc1)C(=CC=C2)C |
| InChI: | InChI=1/C22H26N6O3/c1-16-6-3-10-28-19(16)25-20-17(22(28)30)14-18(27(20)11-5-13-31-2)21(29)24-7-4-9-26-12-8-23-15-26/h3,6,8,10,12,14-15H,4-5,7,9,11,13H2,1-2H3,(H,24,29) |
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Potential Energy Epot(MMFF94)=49.0825 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 422.489 g/mol | logS: -2.81593 | SlogP: 3.0334 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0300377 | Sterimol/B1: 2.8212 | Sterimol/B2: 4.23461 | Sterimol/B3: 6.05881 | |||
| Sterimol/B4: 8.64448 | Sterimol/L: 20.0605 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 748.448 | Positive charged surface: 539.041 | Negative charged surface: 209.407 | Volume: 404.75 | |||
| Hydrophobic surface: 618.517 | Hydrophilic surface: 129.931 | |||||
| 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.