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| SMILES: | O=C(N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)NC(CCCNC(=[NH2+])N)C(=O)Nc 1ccc([N+](=O)[O-])cc1)c1ccccc1 |
| InChI: | InChI=1/C33H38N8O6/c34-33(35)36-19-7-13-26(29(42)37-24-15-17-25(18-16-24)41(46)47)38-30(43)27(21-22-9-3-1-4-10-22)39-31(44)28-14-8-20-40(28)32(45)23-11-5-2-6-12-23/h1-6,9-12,15-18,26-28H,7-8,13-14,19-21H2,(H,37,42)(H,38,43)(H,39,44)(H4,34,35,36)/p+1/t26-,27+,28-/m0/s1 |
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Potential Energy Epot(MMFF94)=66.8338 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 643.725 g/mol | logS: -7.63826 | SlogP: 0.49397 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.119567 | Sterimol/B1: 2.86564 | Sterimol/B2: 4.49151 | Sterimol/B3: 7.9953 | |||
| Sterimol/B4: 13.7869 | Sterimol/L: 18.9392 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 1037.68 | Positive charged surface: 638.64 | Negative charged surface: 399.036 | Volume: 613 | |||
| Hydrophobic surface: 691.653 | Hydrophilic surface: 346.027 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 3 | |||
| Chiral centers: 3 | ||||||
| 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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