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| SMILES: | O=C(NC(CC(C)C)C(=O)NC(C(=O)NO)C)C1[NH2+]CCC1 |
| InChI: | InChI=1/C14H26N4O4/c1-8(2)7-11(14(21)16-9(3)12(19)18-22)17-13(20)10-5-4-6-15-10/h8-11,15,22H,4-7H2,1-3H3,(H,16,21)(H,17,20)(H,18,19)/p+1/t9-,10-,11-/m0/s1 |
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Potential Energy Epot(MMFF94)=59.3079 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 315.394 g/mol | logS: -2.19919 | SlogP: -1.7468 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0800724 | Sterimol/B1: 2.01765 | Sterimol/B2: 3.32623 | Sterimol/B3: 4.89974 | |||
| Sterimol/B4: 8.01105 | Sterimol/L: 16.6481 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 587.94 | Positive charged surface: 423.207 | Negative charged surface: 164.732 | Volume: 311.5 | |||
| Hydrophobic surface: 330.962 | Hydrophilic surface: 256.978 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| 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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