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| SMILES: | O=C(Nc1cc2cc([nH]c2cc1)C(=O)NCC[NH+](CC)CC)c1[nH]c2c(c1)cc(N C(=O)c1[nH]c3c(c1)cc([N+](=O)[O-])cc3)cc2 |
| InChI: | InChI=1/C33H32N8O5/c1-3-40(4-2)12-11-34-31(42)28-16-19-13-22(5-8-25(19)37-28)35-32(43)29-17-20-14-23(6-9-26(20)38-29)36-33(44)30-18-21-15-24(41(45)46)7-10-27(21)39-30/h5-10,13-18,37-39H,3-4,11-12H2,1-2H3,(H,34,42)(H,35,43)(H,36,44)/p+1 |
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Potential Energy Epot(MMFF94)=80.8418 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 621.678 g/mol | logS: -8.1176 | SlogP: 4.1978 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.00636016 | Sterimol/B1: 2.51754 | Sterimol/B2: 2.7428 | Sterimol/B3: 3.73399 | |||
| Sterimol/B4: 8.31437 | Sterimol/L: 35.0828 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 1027 | Positive charged surface: 567.374 | Negative charged surface: 442.428 | Volume: 575.25 | |||
| Hydrophobic surface: 684.804 | Hydrophilic surface: 342.196 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 3 | Oprea's lead like rule: 0 | ||||
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