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| SMILES: | Fc1ccc(cc1)CNC(=O)C1C2CC([NH+](C1)CC2)Cn1nnc(c1)COc1ccccc1 |
| InChI: | InChI=1/C25H28FN5O2/c26-20-8-6-18(7-9-20)13-27-25(32)24-16-30-11-10-19(24)12-22(30)15-31-14-21(28-29-31)17-33-23-4-2-1-3-5-23/h1-9,14,19,22,24H,10-13,15-17H2,(H,27,32)/p+1/t19-,22+,24-/m0/s1 |
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Potential Energy Epot(MMFF94)=68.1228 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 450.538 g/mol | logS: -3.84937 | SlogP: 2.4051 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0736474 | Sterimol/B1: 3.90598 | Sterimol/B2: 4.1435 | Sterimol/B3: 6.88306 | |||
| Sterimol/B4: 7.28366 | Sterimol/L: 17.2643 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 763.926 | Positive charged surface: 495.475 | Negative charged surface: 268.451 | Volume: 435.5 | |||
| Hydrophobic surface: 653.786 | Hydrophilic surface: 110.14 | |||||
| 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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