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| SMILES: | O=C(NCC(=O)[O-])C(NC(=O)C([NH3+])C)CCCNC(=[NH2+])N |
| InChI: | InChI=1/C11H22N6O4/c1-6(12)9(20)17-7(3-2-4-15-11(13)14)10(21)16-5-8(18)19/h6-7H,2-5,12H2,1H3,(H,16,21)(H,17,20)(H,18,19)(H4,13,14,15)/p+1/t6-,7-/m0/s1 |
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Potential Energy Epot(MMFF94)=-25.3859 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 303.343 g/mol | logS: -0.88584 | SlogP: -6.5887 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0787318 | Sterimol/B1: 2.52117 | Sterimol/B2: 2.57239 | Sterimol/B3: 3.64136 | |||
| Sterimol/B4: 10.5039 | Sterimol/L: 15.3492 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 578.221 | Positive charged surface: 430.119 | Negative charged surface: 148.102 | Volume: 284.875 | |||
| Hydrophobic surface: 195.654 | Hydrophilic surface: 382.567 | |||||
| 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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