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| SMILES: | O1CCCC1C[NH+](C(c1cc2cc(OC)ccc2nc1O)c1nnnn1C1CCCCC1)Cc1cccnc 1 |
| InChI: | InChI=1/C29H35N7O3/c1-38-23-11-12-26-21(15-23)16-25(29(37)31-26)27(28-32-33-34-36(28)22-8-3-2-4-9-22)35(19-24-10-6-14-39-24)18-20-7-5-13-30-17-20/h5,7,11-13,15-17,22,24,27H,2-4,6,8-10,14,18-19H2,1H3,(H,31,37)/p+1/t24-,27-/m0/s1 |
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Potential Energy Epot(MMFF94)=56.183 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 530.653 g/mol | logS: -3.9404 | SlogP: 3.6466 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.132388 | Sterimol/B1: 3.07018 | Sterimol/B2: 4.36573 | Sterimol/B3: 5.2044 | |||
| Sterimol/B4: 9.81329 | Sterimol/L: 16.8254 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 772.684 | Positive charged surface: 556.282 | Negative charged surface: 183.892 | Volume: 519.25 | |||
| Hydrophobic surface: 665.351 | Hydrophilic surface: 107.333 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| 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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