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| SMILES: | O(C)c1ccc(cc1)CC([NH3+])C(=O)NC1CCC(n2c3ncnc(N(C)C)c3nc2)C1O |
| InChI: | InChI=1/C22H29N7O3/c1-28(2)20-18-21(25-11-24-20)29(12-26-18)17-9-8-16(19(17)30)27-22(31)15(23)10-13-4-6-14(32-3)7-5-13/h4-7,11-12,15-17,19,30H,8-10,23H2,1-3H3,(H,27,31)/p+1/t15-,16+,17-,19+/m1/s1 |
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Potential Energy Epot(MMFF94)=93.1601 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 440.528 g/mol | logS: -3.67375 | SlogP: 0.03017 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.136914 | Sterimol/B1: 2.59882 | Sterimol/B2: 3.80976 | Sterimol/B3: 5.12843 | |||
| Sterimol/B4: 10.0002 | Sterimol/L: 17.1411 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 685.174 | Positive charged surface: 578.851 | Negative charged surface: 106.323 | Volume: 425 | |||
| Hydrophobic surface: 521.667 | Hydrophilic surface: 163.507 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| 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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