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| SMILES: | O=C1NC(=NC=C1NCCCNc1ccc(cc1)C(=O)NC(CCC(=O)[O-])C(=O)[O-])N |
| InChI: | InChI=1/C19H24N6O6/c20-19-23-10-14(17(29)25-19)22-9-1-8-21-12-4-2-11(3-5-12)16(28)24-13(18(30)31)6-7-15(26)27/h2-5,10,13,21-22H,1,6-9H2,(H,24,28)(H,26,27)(H,30,31)(H3,20,23,25,29)/p-2/t13-/m1/s1 |
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Potential Energy Epot(MMFF94)=51.5311 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 430.421 g/mol | logS: -2.98127 | SlogP: -3.2575 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.032421 | Sterimol/B1: 2.57423 | Sterimol/B2: 4.98398 | Sterimol/B3: 5.23888 | |||
| Sterimol/B4: 7.72564 | Sterimol/L: 22.5878 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 729.162 | Positive charged surface: 444.613 | Negative charged surface: 284.548 | Volume: 384.5 | |||
| Hydrophobic surface: 316.049 | Hydrophilic surface: 413.113 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 3 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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