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| SMILES: | O=C(Nc1cc2c(cc1)cccc2)C(NC(=O)C([NH3+])CC(=O)[O-])CCCNC(=[NH 2+])N |
| InChI: | InChI=1/C20H26N6O4/c21-15(11-17(27)28)18(29)26-16(6-3-9-24-20(22)23)19(30)25-14-8-7-12-4-1-2-5-13(12)10-14/h1-2,4-5,7-8,10,15-16H,3,6,9,11,21H2,(H,25,30)(H,26,29)(H,27,28)(H4,22,23,24)/p+1/t15-,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=-46.1358 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 415.474 g/mol | logS: -4.14229 | SlogP: -3.5428 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0403875 | Sterimol/B1: 2.94332 | Sterimol/B2: 3.6858 | Sterimol/B3: 6.68723 | |||
| Sterimol/B4: 6.92433 | Sterimol/L: 19.0588 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 725.768 | Positive charged surface: 474.139 | Negative charged surface: 242.003 | Volume: 393.375 | |||
| Hydrophobic surface: 375.038 | Hydrophilic surface: 350.73 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 4 | |||
| 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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