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| SMILES: | O=C(Nc1cc(n(c1)C)C(=O)NCCC(=[NH2+])N)c1n(cc(NC(=O)c2n(cc(NC= O)c2)C)c1)C |
| InChI: | InChI=1/C22H27N9O4/c1-29-9-13(26-12-32)6-17(29)21(34)28-15-8-18(31(3)11-15)22(35)27-14-7-16(30(2)10-14)20(33)25-5-4-19(23)24/h6-12H,4-5H2,1-3H3,(H3,23,24)(H,25,33)(H,26,32)(H,27,35)(H,28,34)/p+1 |
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Potential Energy Epot(MMFF94)=-26.0553 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 482.525 g/mol | logS: -1.37666 | SlogP: 0.0888 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.00717778 | Sterimol/B1: 2.36686 | Sterimol/B2: 2.89332 | Sterimol/B3: 2.92731 | |||
| Sterimol/B4: 9.53899 | Sterimol/L: 25.5086 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 814.4 | Positive charged surface: 606.979 | Negative charged surface: 207.42 | Volume: 449.375 | |||
| Hydrophobic surface: 451.645 | Hydrophilic surface: 362.755 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 2 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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