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| SMILES: | O(C)c1cc(ccc1)C1NC(=O)NC(C[NH2+]C2CCCCC2)=C1C(OC)=O |
| InChI: | InChI=1/C20H27N3O4/c1-26-15-10-6-7-13(11-15)18-17(19(24)27-2)16(22-20(25)23-18)12-21-14-8-4-3-5-9-14/h6-7,10-11,14,18,21H,3-5,8-9,12H2,1-2H3,(H2,22,23,25)/p+1/t18-/m0/s1 |
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Potential Energy Epot(MMFF94)=10.6819 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 374.461 g/mol | logS: -3.77427 | SlogP: 1.4678 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.111912 | Sterimol/B1: 2.23488 | Sterimol/B2: 4.58613 | Sterimol/B3: 4.78655 | |||
| Sterimol/B4: 9.15462 | Sterimol/L: 16.8907 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 636.802 | Positive charged surface: 481.261 | Negative charged surface: 155.542 | Volume: 367 | |||
| Hydrophobic surface: 496.486 | Hydrophilic surface: 140.316 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 1 | ||||||
| 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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