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| SMILES: | O=C1N2C(CC(NC(=O)C3CCC3)C2)C(=O)NC2C1N(CC2)C(=O)C(O)c1ccccc1 |
| InChI: | InChI=1/C23H28N4O5/c28-19(13-5-2-1-3-6-13)23(32)26-10-9-16-18(26)22(31)27-12-15(11-17(27)21(30)25-16)24-20(29)14-7-4-8-14/h1-3,5-6,14-19,28H,4,7-12H2,(H,24,29)(H,25,30)/t15-,16-,17+,18-,19-/m0/s1 |
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Potential Energy Epot(MMFF94)=210.729 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 440.5 g/mol | logS: -3.30834 | SlogP: -0.1994 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0863965 | Sterimol/B1: 2.43833 | Sterimol/B2: 2.95762 | Sterimol/B3: 6.60012 | |||
| Sterimol/B4: 9.09094 | Sterimol/L: 17.354 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 694.083 | Positive charged surface: 344.469 | Negative charged surface: 183.804 | Volume: 406 | |||
| Hydrophobic surface: 524.324 | Hydrophilic surface: 169.759 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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.