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| SMILES: | O=C1NC(=NC=2NCC(N(C1=2)C=O)CN(C)c1ccc(cc1)C(=O)NC(CCC(=O)[O- ])C(=O)[O-])N |
| InChI: | InChI=1/C21H25N7O7/c1-27(9-13-8-23-17-16(28(13)10-29)19(33)26-21(22)25-17)12-4-2-11(3-5-12)18(32)24-14(20(34)35)6-7-15(30)31/h2-5,10,13-14H,6-9H2,1H3,(H,24,32)(H,30,31)(H,34,35)(H4,22,23,25,26,33)/p-2/t13-,14-/m0/s1 |
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Potential Energy Epot(MMFF94)=50.4498 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 485.457 g/mol | logS: -3.37691 | SlogP: -4.455 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.143268 | Sterimol/B1: 2.46945 | Sterimol/B2: 4.02655 | Sterimol/B3: 4.80913 | |||
| Sterimol/B4: 7.92617 | Sterimol/L: 15.5943 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 633.558 | Positive charged surface: 403.66 | Negative charged surface: 229.899 | Volume: 416.625 | |||
| Hydrophobic surface: 280.878 | Hydrophilic surface: 352.68 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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