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| SMILES: | O=C(NCC(=O)N)C(NC(=O)C(NC(=O)C[NH3+])CC(C)C)Cc1ccccc1 |
| InChI: | InChI=1/C19H29N5O4/c1-12(2)8-14(23-17(26)10-20)19(28)24-15(18(27)22-11-16(21)25)9-13-6-4-3-5-7-13/h3-7,12,14-15H,8-11,20H2,1-2H3,(H2,21,25)(H,22,27)(H,23,26)(H,24,28)/p+1/t14-,15-/m0/s1 |
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Potential Energy Epot(MMFF94)=68.1407 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 392.48 g/mol | logS: -3.44257 | SlogP: -1.91183 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0814601 | Sterimol/B1: 2.11163 | Sterimol/B2: 2.74226 | Sterimol/B3: 4.59973 | |||
| Sterimol/B4: 11.4878 | Sterimol/L: 18.1742 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 706.563 | Positive charged surface: 506.627 | Negative charged surface: 199.936 | Volume: 388.375 | |||
| Hydrophobic surface: 384.771 | Hydrophilic surface: 321.792 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| 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: 0 | ||||
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