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| SMILES: | O=C(NC(CCCNC(=[NH2+])N)C(=O)[O-])C(NC(=O)C[NH3+])Cc1ccccc1 |
| InChI: | InChI=1/C17H26N6O4/c18-10-14(24)22-13(9-11-5-2-1-3-6-11)15(25)23-12(16(26)27)7-4-8-21-17(19)20/h1-3,5-6,12-13H,4,7-10,18H2,(H,22,24)(H,23,25)(H,26,27)(H4,19,20,21)/p+1/t12-,13+/m0/s1 |
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Potential Energy Epot(MMFF94)=-9.0423 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 379.441 g/mol | logS: -2.388 | SlogP: -5.36593 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.142267 | Sterimol/B1: 2.42981 | Sterimol/B2: 3.91072 | Sterimol/B3: 4.62526 | |||
| Sterimol/B4: 11.5352 | Sterimol/L: 15.264 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 682.403 | Positive charged surface: 482.673 | Negative charged surface: 199.731 | Volume: 363.875 | |||
| Hydrophobic surface: 323.434 | Hydrophilic surface: 358.969 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 4 | |||
| Chiral centers: 2 | ||||||
| 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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