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| SMILES: | Oc1ccc(cc1)CC([NH3+])C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)N1CC CC1C(=O)N |
| InChI: | InChI=1/C28H35N5O5/c29-21(16-19-10-12-20(34)13-11-19)27(37)33-15-5-9-24(33)26(36)31-22(17-18-6-2-1-3-7-18)28(38)32-14-4-8-23(32)25(30)35/h1-3,6-7,10-13,21-24,34H,4-5,8-9,14-17,29H2,(H2,30,35)(H,31,36)/p+1/t21-,22+,23-,24+/m1/s1 |
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Potential Energy Epot(MMFF94)=93.7874 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 522.626 g/mol | logS: -4.24335 | SlogP: -0.26006 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0870038 | Sterimol/B1: 3.52399 | Sterimol/B2: 4.35864 | Sterimol/B3: 4.40058 | |||
| Sterimol/B4: 9.46257 | Sterimol/L: 19.776 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 782.845 | Positive charged surface: 533.274 | Negative charged surface: 249.571 | Volume: 504.75 | |||
| Hydrophobic surface: 592.596 | Hydrophilic surface: 190.249 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | 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: 1 | Oprea's lead like rule: 0 | ||||
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