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| SMILES: | O=C1N=C(Nc2c1cc(NCc1ccc(cc1)C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc 2)N |
| InChI: | InChI=1/C21H21N5O6/c22-21-25-15-6-5-13(9-14(15)19(30)26-21)23-10-11-1-3-12(4-2-11)18(29)24-16(20(31)32)7-8-17(27)28/h1-6,9,16,23H,7-8,10H2,(H,24,29)(H,27,28)(H,31,32)(H3,22,25,26,30)/p-2/t16-/m1/s1 |
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Potential Energy Epot(MMFF94)=65.8739 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 437.412 g/mol | logS: -4.44542 | SlogP: -1.1761 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.028459 | Sterimol/B1: 2.63814 | Sterimol/B2: 2.74641 | Sterimol/B3: 4.86022 | |||
| Sterimol/B4: 7.57582 | Sterimol/L: 21.9506 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 718.243 | Positive charged surface: 389.547 | Negative charged surface: 328.696 | Volume: 384.5 | |||
| Hydrophobic surface: 322.37 | Hydrophilic surface: 395.873 | |||||
| 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: 1 | ||||
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