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| SMILES: | O(CC)c1ccc(cc1)CC([NH3+])C(=O)NC(CCCNC(=[NH2+])N)C(OC)=O |
| InChI: | InChI=1/C18H29N5O4/c1-3-27-13-8-6-12(7-9-13)11-14(19)16(24)23-15(17(25)26-2)5-4-10-22-18(20)21/h6-9,14-15H,3-5,10-11,19H2,1-2H3,(H,23,24)(H4,20,21,22)/p+2/t14-,15+/m0/s1 |
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Potential Energy Epot(MMFF94)=-5.49661 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 381.477 g/mol | logS: -2.7449 | SlogP: -2.66033 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0588061 | Sterimol/B1: 2.77275 | Sterimol/B2: 5.20885 | Sterimol/B3: 6.06236 | |||
| Sterimol/B4: 7.96498 | Sterimol/L: 19.8454 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 734.667 | Positive charged surface: 573.251 | Negative charged surface: 161.416 | Volume: 381.5 | |||
| Hydrophobic surface: 435.732 | Hydrophilic surface: 298.935 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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: 0 | Oprea's lead like rule: 0 | ||||
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