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| SMILES: | O1c2cc(ccc2OC1)CNC(=O)C1C2CC([NH+](C1)CC2)Cn1nnc(c1)COC |
| InChI: | InChI=1/C21H27N5O4/c1-28-12-16-9-26(24-23-16)10-17-7-15-4-5-25(17)11-18(15)21(27)22-8-14-2-3-19-20(6-14)30-13-29-19/h2-3,6,9,15,17-18H,4-5,7-8,10-13H2,1H3,(H,22,27)/p+1/t15-,17-,18+/m1/s1 |
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Potential Energy Epot(MMFF94)=54.8321 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 414.486 g/mol | logS: -1.80741 | SlogP: 0.5621 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0671519 | Sterimol/B1: 2.92403 | Sterimol/B2: 2.97231 | Sterimol/B3: 4.97657 | |||
| Sterimol/B4: 9.54899 | Sterimol/L: 18.3955 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 707.381 | Positive charged surface: 536.396 | Negative charged surface: 170.985 | Volume: 391.625 | |||
| Hydrophobic surface: 531.448 | Hydrophilic surface: 175.933 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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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