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| SMILES: | O(C)c1ccc(Nc2nc(NC3CCC(N(C)C)CC3)c3c(n2)cccc3)cc1CNCC |
| InChI: | InChI=1/C26H36N6O/c1-5-27-17-18-16-20(12-15-24(18)33-4)29-26-30-23-9-7-6-8-22(23)25(31-26)28-19-10-13-21(14-11-19)32(2)3/h6-9,12,15-16,19,21,27H,5,10-11,13-14,17H2,1-4H3,(H2,28,29,30,31)/t19-,21+ |
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Potential Energy Epot(MMFF94)=90.0576 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 448.615 g/mol | logS: -5.4361 | SlogP: 5.0426 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0758886 | Sterimol/B1: 2.03385 | Sterimol/B2: 2.2609 | Sterimol/B3: 6.71926 | |||
| Sterimol/B4: 9.4978 | Sterimol/L: 19.4101 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 792.742 | Positive charged surface: 626.062 | Negative charged surface: 162.122 | Volume: 460 | |||
| Hydrophobic surface: 692.442 | Hydrophilic surface: 100.3 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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Ions/Tautomers related molecules
