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| SMILES: | Oc1ccc(cc1)CC(NC(=O)C(N)C(O)C)C(=O)NC(CCCCN)C(O)=O |
| InChI: | InChI=1/C19H30N4O6/c1-11(24)16(21)18(27)23-15(10-12-5-7-13(25)8-6-12)17(26)22-14(19(28)29)4-2-3-9-20/h5-8,11,14-16,24-25H,2-4,9-10,20-21H2,1H3,(H,22,26)(H,23,27)(H,28,29)/t11-,14+,15+,16-/m1/s1 |
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Potential Energy Epot(MMFF94)=104.31 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 410.471 g/mol | logS: -1.51164 | SlogP: -1.17403 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.189552 | Sterimol/B1: 2.35466 | Sterimol/B2: 3.25897 | Sterimol/B3: 7.73129 | |||
| Sterimol/B4: 11.0971 | Sterimol/L: 16.2012 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 710.786 | Positive charged surface: 508.032 | Negative charged surface: 202.754 | Volume: 388.875 | |||
| Hydrophobic surface: 364.066 | Hydrophilic surface: 346.72 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 8 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 0 | |||
| 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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Ions/Tautomers related molecules: no related molecules available.