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| SMILES: | O=C1N2C(CC(NC(=O)C(O)c3ccccc3)C2)C(=O)NC2C1N(CC2)C(=O)C1CCCC 1 |
| InChI: | InChI=1/C24H30N4O5/c29-20(14-6-2-1-3-7-14)22(31)25-16-12-18-21(30)26-17-10-11-27(19(17)24(33)28(18)13-16)23(32)15-8-4-5-9-15/h1-3,6-7,15-20,29H,4-5,8-13H2,(H,25,31)(H,26,30)/t16-,17-,18+,19-,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=204.21 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 454.527 g/mol | logS: -3.82356 | SlogP: 0.1907 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0685161 | Sterimol/B1: 2.55251 | Sterimol/B2: 3.0492 | Sterimol/B3: 6.40095 | |||
| Sterimol/B4: 8.89424 | Sterimol/L: 17.7716 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 716.602 | Positive charged surface: 494.456 | Negative charged surface: 222.146 | Volume: 418.625 | |||
| Hydrophobic surface: 550.762 | Hydrophilic surface: 165.84 | |||||
| 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.