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| SMILES: | O=C(NC(CCC(=O)[O-])C(=O)[O-])c1ccc(NCc2ccc3nc(nc(N)c3c2CC)N) cc1 |
| InChI: | InChI=1/C23H26N6O5/c1-2-15-13(5-8-16-19(15)20(24)29-23(25)28-16)11-26-14-6-3-12(4-7-14)21(32)27-17(22(33)34)9-10-18(30)31/h3-8,17,26H,2,9-11H2,1H3,(H,27,32)(H,30,31)(H,33,34)(H4,24,25,28,29)/p-2/t17-/m0/s1 |
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Potential Energy Epot(MMFF94)=67.9282 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 464.482 g/mol | logS: -5.78508 | SlogP: -0.38653 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0428657 | Sterimol/B1: 2.53937 | Sterimol/B2: 3.06801 | Sterimol/B3: 5.92888 | |||
| Sterimol/B4: 7.40272 | Sterimol/L: 21.5447 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 759.309 | Positive charged surface: 435.188 | Negative charged surface: 318.529 | Volume: 422 | |||
| Hydrophobic surface: 349.546 | Hydrophilic surface: 409.763 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | 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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