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| SMILES: | O(C)c1ccccc1CNC(=O)C1C2CC([NH+](C1)CC2)Cn1nnc(c1)-c1ccc(cc1) C(C)(C)C |
| InChI: | InChI=1/C29H37N5O2/c1-29(2,3)23-11-9-20(10-12-23)26-19-34(32-31-26)17-24-15-21-13-14-33(24)18-25(21)28(35)30-16-22-7-5-6-8-27(22)36-4/h5-12,19,21,24-25H,13-18H2,1-4H3,(H,30,35)/p+1/t21-,24+,25-/m0/s1 |
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Potential Energy Epot(MMFF94)=86.1339 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 488.656 g/mol | logS: -6.04833 | SlogP: 3.3937 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0431384 | Sterimol/B1: 3.1607 | Sterimol/B2: 4.2977 | Sterimol/B3: 4.74402 | |||
| Sterimol/B4: 8.22104 | Sterimol/L: 24.0821 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 841.032 | Positive charged surface: 614.164 | Negative charged surface: 226.869 | Volume: 501.875 | |||
| Hydrophobic surface: 705.491 | Hydrophilic surface: 135.541 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| 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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