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| SMILES: | O=C(Nc1cc2c(cc1)cccc2)C(NC(=O)C([NH3+])CCC(=O)[O-])Cc1[nH+]c [nH]c1 |
| InChI: | InChI=1/C21H23N5O4/c22-17(7-8-19(27)28)20(29)26-18(10-16-11-23-12-24-16)21(30)25-15-6-5-13-3-1-2-4-14(13)9-15/h1-6,9,11-12,17-18H,7-8,10,22H2,(H,23,24)(H,25,30)(H,26,29)(H,27,28)/p+1/t17-,18-/m0/s1 |
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Potential Energy Epot(MMFF94)=70.2574 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 410.454 g/mol | logS: -4.20649 | SlogP: -1.21143 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0547676 | Sterimol/B1: 3.56589 | Sterimol/B2: 3.91226 | Sterimol/B3: 5.88629 | |||
| Sterimol/B4: 8.11444 | Sterimol/L: 17.8719 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 708.353 | Positive charged surface: 462.965 | Negative charged surface: 234.255 | Volume: 388 | |||
| Hydrophobic surface: 405.296 | Hydrophilic surface: 303.057 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 3 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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