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| SMILES: | O=C(NC(C(CC)C)C=O)C1N(CCC1)C(=O)C(NC(=O)C([NH3+])C)C(C)C |
| InChI: | InChI=1/C19H34N4O4/c1-6-12(4)14(10-24)21-18(26)15-8-7-9-23(15)19(27)16(11(2)3)22-17(25)13(5)20/h10-16H,6-9,20H2,1-5H3,(H,21,26)(H,22,25)/p+1/t12-,13-,14+,15-,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=71.5346 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 383.513 g/mol | logS: -2.55809 | SlogP: -0.5216 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.14532 | Sterimol/B1: 2.26321 | Sterimol/B2: 4.37333 | Sterimol/B3: 5.46133 | |||
| Sterimol/B4: 8.66625 | Sterimol/L: 17.3553 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 692.447 | Positive charged surface: 513.559 | Negative charged surface: 178.887 | Volume: 397.875 | |||
| Hydrophobic surface: 435.892 | Hydrophilic surface: 256.555 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 5 | ||||||
| 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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