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| SMILES: | O(C)c1ccc(cc1)C1[NH+](C)C(C2CCCC1C12NC(=O)NC1=O)c1ccc(OC)cc1 |
| InChI: | InChI=1/C25H29N3O4/c1-28-21(15-7-11-17(31-2)12-8-15)19-5-4-6-20(25(19)23(29)26-24(30)27-25)22(28)16-9-13-18(32-3)14-10-16/h7-14,19-22H,4-6H2,1-3H3,(H2,26,27,29,30)/p+1/t19-,20+,21-,22-,25-/m0/s1 |
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Potential Energy Epot(MMFF94)=89.1315 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 436.532 g/mol | logS: -5.01964 | SlogP: 2.2 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.154767 | Sterimol/B1: 2.68945 | Sterimol/B2: 4.00146 | Sterimol/B3: 6.36014 | |||
| Sterimol/B4: 7.87827 | Sterimol/L: 18.8817 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 675.279 | Positive charged surface: 488.92 | Negative charged surface: 186.358 | Volume: 422.75 | |||
| Hydrophobic surface: 521.859 | Hydrophilic surface: 153.42 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | 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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