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| SMILES: | O=C(NC(CCCNC(=[NH2+])N)C(=O)[O-])C(NC(=O)C[NH3+])C |
| InChI: | InChI=1/C11H22N6O4/c1-6(16-8(18)5-12)9(19)17-7(10(20)21)3-2-4-15-11(13)14/h6-7H,2-5,12H2,1H3,(H,16,18)(H,17,19)(H,20,21)(H4,13,14,15)/p+1/t6-,7+/m1/s1 |
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Potential Energy Epot(MMFF94)=-28.2137 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: 0.0703413 | Sterimol/B1: 2.18959 | Sterimol/B2: 3.0716 | Sterimol/B3: 4.79169 | |||
| Sterimol/B4: 8.16047 | Sterimol/L: 16.4288 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 588.995 | Positive charged surface: 439.171 | Negative charged surface: 149.824 | Volume: 283.875 | |||
| Hydrophobic surface: 185.137 | Hydrophilic surface: 403.858 | |||||
| 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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