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| SMILES: | O=C(NC(CCCNC(=[NH2+])N)C(=O)NCC(=O)N)C1[NH2+]CCC1 |
| InChI: | InChI=1/C13H25N7O3/c14-10(21)7-19-11(22)9(4-2-6-18-13(15)16)20-12(23)8-3-1-5-17-8/h8-9,17H,1-7H2,(H2,14,21)(H,19,22)(H,20,23)(H4,15,16,18)/p+2/t8-,9-/m0/s1 |
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Potential Energy Epot(MMFF94)=-28.8491 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 329.405 g/mol | logS: -1.20886 | SlogP: -5.7579 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0934796 | Sterimol/B1: 3.51872 | Sterimol/B2: 3.53203 | Sterimol/B3: 3.92517 | |||
| Sterimol/B4: 10.0474 | Sterimol/L: 14.8935 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 619.868 | Positive charged surface: 501.755 | Negative charged surface: 118.113 | Volume: 318.125 | |||
| Hydrophobic surface: 242.054 | Hydrophilic surface: 377.814 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | 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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