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| SMILES: | OC1C(NC(=O)C2[NH2+]CCC2)C=C(CC1O)C(=O)NC(C(=O)N)C |
| InChI: | InChI=1/C15H24N4O5/c1-7(13(16)22)18-14(23)8-5-10(12(21)11(20)6-8)19-15(24)9-3-2-4-17-9/h5,7,9-12,17,20-21H,2-4,6H2,1H3,(H2,16,22)(H,18,23)(H,19,24)/p+1/t7-,9-,10-,11-,12-/m1/s1 |
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Potential Energy Epot(MMFF94)=41.9059 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 341.388 g/mol | logS: -0.97747 | SlogP: -3.7611 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0485167 | Sterimol/B1: 2.23182 | Sterimol/B2: 2.52968 | Sterimol/B3: 4.81192 | |||
| Sterimol/B4: 7.32388 | Sterimol/L: 17.9965 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 599.163 | Positive charged surface: 437.521 | Negative charged surface: 161.642 | Volume: 317.375 | |||
| Hydrophobic surface: 281.577 | Hydrophilic surface: 317.586 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | 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: 1 | Oprea's lead like rule: 0 | ||||
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