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| SMILES: | O1c2cc(ccc2OC1)CNC(=O)C1C2CC([NH+](C1)CC2)Cn1nnc(c1)CCO |
| InChI: | InChI=1/C21H27N5O4/c27-6-4-16-10-26(24-23-16)11-17-8-15-3-5-25(17)12-18(15)21(28)22-9-14-1-2-19-20(7-14)30-13-29-19/h1-2,7,10,15,17-18,27H,3-6,8-9,11-13H2,(H,22,28)/p+1/t15-,17-,18+/m1/s1 |
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Potential Energy Epot(MMFF94)=49.3082 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 414.486 g/mol | logS: -1.5237 | SlogP: -0.31593 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.068591 | Sterimol/B1: 2.45661 | Sterimol/B2: 5.28762 | Sterimol/B3: 6.05543 | |||
| Sterimol/B4: 6.86158 | Sterimol/L: 16.852 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 706.26 | Positive charged surface: 523.477 | Negative charged surface: 182.783 | Volume: 388.125 | |||
| Hydrophobic surface: 497.431 | Hydrophilic surface: 208.829 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | 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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