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| SMILES: | O1C(CCC(=O)NCCc2c3c([nH]c2)cccc3)C(O)C([O-])C1n1c2ncnc(N)c2n c1 |
| InChI: | InChI=1/C22H24N7O4/c23-20-17-21(27-10-26-20)29(11-28-17)22-19(32)18(31)15(33-22)5-6-16(30)24-8-7-12-9-25-14-4-2-1-3-13(12)14/h1-4,9-11,15,18-19,22,25,31H,5-8H2,(H,24,30)(H2,23,26,27)/q-1/t15-,18+,19+,22+/m1/s1 |
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Potential Energy Epot(MMFF94)=58.1708 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 450.479 g/mol | logS: -3.61227 | SlogP: 1.18177 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0357322 | Sterimol/B1: 3.6237 | Sterimol/B2: 4.28391 | Sterimol/B3: 4.37099 | |||
| Sterimol/B4: 6.89096 | Sterimol/L: 22.4405 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 750.012 | Positive charged surface: 510.593 | Negative charged surface: 234.691 | Volume: 411.5 | |||
| Hydrophobic surface: 432.01 | Hydrophilic surface: 318.002 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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