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| SMILES: | O=C1N2C(CC(NC(=O)c3n(ccc3)C)C2)C(=O)NC2C1N(CC2)C(=O)c1ccccc1 |
| InChI: | InChI=1/C23H25N5O4/c1-26-10-5-8-17(26)20(29)24-15-12-18-21(30)25-16-9-11-27(19(16)23(32)28(18)13-15)22(31)14-6-3-2-4-7-14/h2-8,10,15-16,18-19H,9,11-13H2,1H3,(H,24,29)(H,25,30)/t15-,16-,18+,19-/m0/s1 |
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Potential Energy Epot(MMFF94)=223.826 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 435.484 g/mol | logS: -2.94485 | SlogP: 0.4967 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0337162 | Sterimol/B1: 2.52961 | Sterimol/B2: 3.29553 | Sterimol/B3: 4.4514 | |||
| Sterimol/B4: 9.08925 | Sterimol/L: 19.7827 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 690.998 | Positive charged surface: 458.454 | Negative charged surface: 232.544 | Volume: 398.625 | |||
| Hydrophobic surface: 535.006 | Hydrophilic surface: 155.992 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | 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.