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| SMILES: | O1CC[NH+](CC1)CCC[NH2+]C(CC(=O)Nc1cc(ccc1)C)C(=O)[O-] |
| InChI: | InChI=1/C18H27N3O4/c1-14-4-2-5-15(12-14)20-17(22)13-16(18(23)24)19-6-3-7-21-8-10-25-11-9-21/h2,4-5,12,16,19H,3,6-11,13H2,1H3,(H,20,22)(H,23,24)/p+1/t16-/m0/s1 |
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Potential Energy Epot(MMFF94)=62.8048 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 350.439 g/mol | logS: -2.3084 | SlogP: -2.68928 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.022796 | Sterimol/B1: 3.17074 | Sterimol/B2: 3.29192 | Sterimol/B3: 4.14427 | |||
| Sterimol/B4: 7.75354 | Sterimol/L: 20.3559 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 652.496 | Positive charged surface: 471.25 | Negative charged surface: 181.246 | Volume: 348.25 | |||
| Hydrophobic surface: 493.293 | Hydrophilic surface: 159.203 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 2 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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