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| SMILES: | O=C(NC(C(CC)C)C(=O)NC1CC[NH+](CC1)Cc1ccccc1)C1CCC(CC1)C |
| InChI: | InChI=1/C26H41N3O2/c1-4-20(3)24(28-25(30)22-12-10-19(2)11-13-22)26(31)27-23-14-16-29(17-15-23)18-21-8-6-5-7-9-21/h5-9,19-20,22-24H,4,10-18H2,1-3H3,(H,27,31)(H,28,30)/p+1/t19-,20-,22+,24+/m1/s1 |
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Potential Energy Epot(MMFF94)=43.2132 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 428.641 g/mol | logS: -5.74517 | SlogP: 2.9737 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0611896 | Sterimol/B1: 2.10845 | Sterimol/B2: 2.56738 | Sterimol/B3: 6.11676 | |||
| Sterimol/B4: 7.67406 | Sterimol/L: 21.152 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 776.341 | Positive charged surface: 576.875 | Negative charged surface: 199.466 | Volume: 468.125 | |||
| Hydrophobic surface: 652.85 | Hydrophilic surface: 123.491 | |||||
| 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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