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| SMILES: | O=C(NC(CC(C)C)C(=O)[O-])C(NC(=O)C([NH3+])CC(C)C)CCCNC(=[NH2+ ])N |
| InChI: | InChI=1/C18H36N6O4/c1-10(2)8-12(19)15(25)23-13(6-5-7-22-18(20)21)16(26)24-14(17(27)28)9-11(3)4/h10-14H,5-9,19H2,1-4H3,(H,23,25)(H,24,26)(H,27,28)(H4,20,21,22)/p+1/t12-,13-,14-/m0/s1 |
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Potential Energy Epot(MMFF94)=-15.817 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 401.532 g/mol | logS: -3.67747 | SlogP: -4.1478 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0816803 | Sterimol/B1: 3.04898 | Sterimol/B2: 3.55649 | Sterimol/B3: 4.62501 | |||
| Sterimol/B4: 11.9949 | Sterimol/L: 17.0478 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 751.41 | Positive charged surface: 558.114 | Negative charged surface: 193.296 | Volume: 409.5 | |||
| Hydrophobic surface: 345.73 | Hydrophilic surface: 405.68 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 4 | |||
| Chiral centers: 3 | ||||||
| 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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