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| SMILES: | O1C2C(OCC2NC(=O)Nc2ccc(cc2)C(=O)C)C(Nc2nc(ccn2)-c2ccccc2OC)C 1 |
| InChI: | InChI=1/C26H27N5O5/c1-15(32)16-7-9-17(10-8-16)28-26(33)31-21-14-36-23-20(13-35-24(21)23)30-25-27-12-11-19(29-25)18-5-3-4-6-22(18)34-2/h3-12,20-21,23-24H,13-14H2,1-2H3,(H,27,29,30)(H2,28,31,33)/t20-,21-,23+,24+/m0/s1 |
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Potential Energy Epot(MMFF94)=124.371 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 489.532 g/mol | logS: -5.86438 | SlogP: 3.1232 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.013208 | Sterimol/B1: 3.38021 | Sterimol/B2: 3.84618 | Sterimol/B3: 4.38576 | |||
| Sterimol/B4: 6.54071 | Sterimol/L: 26.3756 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 802.65 | Positive charged surface: 564.772 | Negative charged surface: 233.517 | Volume: 455 | |||
| Hydrophobic surface: 636.68 | Hydrophilic surface: 165.97 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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.