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| SMILES: | O1C(C=CC1N1C=C(\C=C\C(=O)NCCCCCC[NH3+])C(=O)NC1=O)CO |
| InChI: | InChI=1/C18H26N4O5/c19-9-3-1-2-4-10-20-15(24)7-5-13-11-22(18(26)21-17(13)25)16-8-6-14(12-23)27-16/h5-8,11,14,16,23H,1-4,9-10,12,19H2,(H,20,24)(H,21,25,26)/p+1/b7-5+/t14-,16+/m0/s1 |
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Potential Energy Epot(MMFF94)=-3.95556 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 379.437 g/mol | logS: -1.94458 | SlogP: -0.8298 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0161695 | Sterimol/B1: 3.23915 | Sterimol/B2: 3.56009 | Sterimol/B3: 5.00072 | |||
| Sterimol/B4: 5.92401 | Sterimol/L: 22.2825 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 707.066 | Positive charged surface: 507.913 | Negative charged surface: 199.153 | Volume: 364 | |||
| Hydrophobic surface: 373.135 | Hydrophilic surface: 333.931 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | 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: 1 | ||||
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