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| SMILES: | O1C2C(OCC2NC(=O)c2ccc(N(C)C)cc2)C(Nc2nc(ccn2)-c2ccc(OC)cc2)C 1 |
| InChI: | InChI=1/C26H29N5O4/c1-31(2)18-8-4-17(5-9-18)25(32)28-21-14-34-24-22(15-35-23(21)24)30-26-27-13-12-20(29-26)16-6-10-19(33-3)11-7-16/h4-13,21-24H,14-15H2,1-3H3,(H,28,32)(H,27,29,30)/t21-,22-,23+,24+/m0/s1 |
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Potential Energy Epot(MMFF94)=134.385 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 475.549 g/mol | logS: -5.58234 | SlogP: 2.5949 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0122546 | Sterimol/B1: 3.67738 | Sterimol/B2: 3.67854 | Sterimol/B3: 3.94313 | |||
| Sterimol/B4: 7.05287 | Sterimol/L: 25.7988 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 812.636 | Positive charged surface: 604.922 | Negative charged surface: 202.307 | Volume: 453.875 | |||
| Hydrophobic surface: 692.927 | Hydrophilic surface: 119.709 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | 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.