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| SMILES: | O1C2C(OCC2NC(=O)c2cc3OCOc3cc2)C(Nc2nc(ccn2)C(C)(C)C)C1 |
| InChI: | InChI=1/C22H26N4O5/c1-22(2,3)17-6-7-23-21(26-17)25-14-10-29-18-13(9-28-19(14)18)24-20(27)12-4-5-15-16(8-12)31-11-30-15/h4-8,13-14,18-19H,9-11H2,1-3H3,(H,24,27)(H,23,25,26)/t13-,14-,18+,19+/m0/s1 |
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Potential Energy Epot(MMFF94)=103.211 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 426.473 g/mol | logS: -4.08317 | SlogP: 1.8795 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0264017 | Sterimol/B1: 2.24642 | Sterimol/B2: 3.65048 | Sterimol/B3: 5.09131 | |||
| Sterimol/B4: 5.90608 | Sterimol/L: 22.7603 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 721.597 | Positive charged surface: 526.76 | Negative charged surface: 194.838 | Volume: 397.25 | |||
| Hydrophobic surface: 509.647 | Hydrophilic surface: 211.95 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| 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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Ions/Tautomers related molecules: no related molecules available.