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| SMILES: | Oc1nc2n(nc(c2cc1C[NH2+]C1CCCCC1)-c1ccc(cc1)C)-c1ccccc1 |
| InChI: | InChI=1/C26H28N4O/c1-18-12-14-19(15-13-18)24-23-16-20(17-27-21-8-4-2-5-9-21)26(31)28-25(23)30(29-24)22-10-6-3-7-11-22/h3,6-7,10-16,21,27H,2,4-5,8-9,17H2,1H3,(H,28,31)/p+1 |
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Potential Energy Epot(MMFF94)=65.3817 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 413.545 g/mol | logS: -7.37005 | SlogP: 4.76402 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0217278 | Sterimol/B1: 2.2587 | Sterimol/B2: 2.90388 | Sterimol/B3: 3.34103 | |||
| Sterimol/B4: 13.7512 | Sterimol/L: 18.0114 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 746.175 | Positive charged surface: 490.489 | Negative charged surface: 249.995 | Volume: 421.875 | |||
| Hydrophobic surface: 671.24 | Hydrophilic surface: 74.935 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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