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| SMILES: | OC(=O)C(NC(=O)C1N(CCC1)C(=O)C(N)Cc1ccccc1)C |
| InChI: | InChI=1/C17H23N3O4/c1-11(17(23)24)19-15(21)14-8-5-9-20(14)16(22)13(18)10-12-6-3-2-4-7-12/h2-4,6-7,11,13-14H,5,8-10,18H2,1H3,(H,19,21)(H,23,24)/t11-,13-,14-/m0/s1 |
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Potential Energy Epot(MMFF94)=100.873 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 333.388 g/mol | logS: -2.22585 | SlogP: 0.13667 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0404534 | Sterimol/B1: 2.27667 | Sterimol/B2: 3.23424 | Sterimol/B3: 3.24905 | |||
| Sterimol/B4: 7.88227 | Sterimol/L: 18.3171 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 586.15 | Positive charged surface: 377.648 | Negative charged surface: 208.502 | Volume: 318.375 | |||
| Hydrophobic surface: 386.429 | Hydrophilic surface: 199.721 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.