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| SMILES: | O=C1NC(C(C(OC)=O)=C(N1)C[NH+]1CCCCC1C)c1ccccc1C |
| InChI: | InChI=1/C20H27N3O3/c1-13-8-4-5-10-15(13)18-17(19(24)26-3)16(21-20(25)22-18)12-23-11-7-6-9-14(23)2/h4-5,8,10,14,18H,6-7,9,11-12H2,1-3H3,(H2,21,22,25)/p+1/t14-,18+/m0/s1 |
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Potential Energy Epot(MMFF94)=11.9802 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 358.462 g/mol | logS: -3.93898 | SlogP: 1.32882 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.208504 | Sterimol/B1: 3.44948 | Sterimol/B2: 5.00036 | Sterimol/B3: 5.88648 | |||
| Sterimol/B4: 6.09151 | Sterimol/L: 14.9329 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 603.15 | Positive charged surface: 430.527 | Negative charged surface: 172.623 | Volume: 362.5 | |||
| Hydrophobic surface: 472.109 | Hydrophilic surface: 131.041 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| 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: 1 | ||||
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