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| SMILES: | O=C1NC(CC1)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)N)CO |
| InChI: | InChI=1/C17H22N4O5/c18-15(24)12(8-10-4-2-1-3-5-10)20-17(26)13(9-22)21-16(25)11-6-7-14(23)19-11/h1-5,11-13,22H,6-9H2,(H2,18,24)(H,19,23)(H,20,26)(H,21,25)/t11-,12-,13-/m0/s1 |
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Potential Energy Epot(MMFF94)=88.388 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 362.386 g/mol | logS: -2.24617 | SlogP: -2.04513 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.124407 | Sterimol/B1: 2.54677 | Sterimol/B2: 3.40715 | Sterimol/B3: 4.29159 | |||
| Sterimol/B4: 9.04513 | Sterimol/L: 15.5388 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 625.593 | Positive charged surface: 400.646 | Negative charged surface: 224.947 | Volume: 331.25 | |||
| Hydrophobic surface: 358.569 | Hydrophilic surface: 267.024 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | 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.