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| SMILES: | O=C1N2C(CC(NC(=O)COC)C2)C(=O)NC2C1N(CC2)C(=O)c1cc(ccc1C)C |
| InChI: | InChI=1/C22H28N4O5/c1-12-4-5-13(2)15(8-12)21(29)25-7-6-16-19(25)22(30)26-10-14(23-18(27)11-31-3)9-17(26)20(28)24-16/h4-5,8,14,16-17,19H,6-7,9-11H2,1-3H3,(H,23,27)(H,24,28)/t14-,16-,17+,19-/m0/s1 |
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Potential Energy Epot(MMFF94)=210.911 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 428.489 g/mol | logS: -3.77728 | SlogP: -0.25156 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0271396 | Sterimol/B1: 2.73477 | Sterimol/B2: 3.67079 | Sterimol/B3: 5.32613 | |||
| Sterimol/B4: 6.42579 | Sterimol/L: 20.8375 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 702.496 | Positive charged surface: 514.723 | Negative charged surface: 187.772 | Volume: 397.5 | |||
| Hydrophobic surface: 558.047 | Hydrophilic surface: 144.449 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | 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: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.