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| SMILES: | O=C1NC(CC1)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)N |
| InChI: | InChI=1/C16H20N4O4/c17-13(21)9-18-15(23)12(8-10-4-2-1-3-5-10)20-16(24)11-6-7-14(22)19-11/h1-5,11-12H,6-9H2,(H2,17,21)(H,18,23)(H,19,22)(H,20,24)/t11-,12-/m0/s1 |
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Potential Energy Epot(MMFF94)=82.5168 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 332.36 g/mol | logS: -2.44871 | SlogP: -1.40603 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0605348 | Sterimol/B1: 2.29555 | Sterimol/B2: 3.06009 | Sterimol/B3: 3.65678 | |||
| Sterimol/B4: 8.70991 | Sterimol/L: 16.7534 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 569.212 | Positive charged surface: 363.724 | Negative charged surface: 205.488 | Volume: 305.5 | |||
| Hydrophobic surface: 334.006 | Hydrophilic surface: 235.206 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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.