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| SMILES: | O1C(CO)C(N(C(=O)C([NH3+])Cc2ccc(OC)cc2)C)C(O)C1n1c2ncnc(N(C) C)c2nc1 |
| InChI: | InChI=1/C23H31N7O5/c1-28(2)20-17-21(26-11-25-20)30(12-27-17)23-19(32)18(16(10-31)35-23)29(3)22(33)15(24)9-13-5-7-14(34-4)8-6-13/h5-8,11-12,15-16,18-19,23,31-32H,9-10,24H2,1-4H3/p+1/t15-,16+,18-,19-,23-/m1/s1 |
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Potential Energy Epot(MMFF94)=122.65 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 486.553 g/mol | logS: -2.98505 | SlogP: -1.07283 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0359713 | Sterimol/B1: 2.94304 | Sterimol/B2: 3.63165 | Sterimol/B3: 4.09189 | |||
| Sterimol/B4: 8.79407 | Sterimol/L: 23.744 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 781.935 | Positive charged surface: 635.871 | Negative charged surface: 146.064 | Volume: 461.125 | |||
| Hydrophobic surface: 545.095 | Hydrophilic surface: 236.84 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 5 | ||||||
| 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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