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| SMILES: | O=C(NC(CC(C)C)C(=O)N)C(NC(=O)C([NH3+])CC(C)C)CC(C)C |
| InChI: | InChI=1/C18H36N4O3/c1-10(2)7-13(19)17(24)22-15(9-12(5)6)18(25)21-14(16(20)23)8-11(3)4/h10-15H,7-9,19H2,1-6H3,(H2,20,23)(H,21,25)(H,22,24)/p+1/t13-,14-,15-/m0/s1 |
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Potential Energy Epot(MMFF94)=48.3781 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 357.519 g/mol | logS: -4.55947 | SlogP: 0.1901 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.102666 | Sterimol/B1: 3.618 | Sterimol/B2: 3.91499 | Sterimol/B3: 4.1921 | |||
| Sterimol/B4: 9.11346 | Sterimol/L: 15.8594 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 690.486 | Positive charged surface: 513.861 | Negative charged surface: 176.626 | Volume: 386.75 | |||
| Hydrophobic surface: 390.967 | Hydrophilic surface: 299.519 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | 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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