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| SMILES: | O=C(NC(CC(C)C)C(=O)NC(Cc1ccccc1)CC[NH+](C)C)C1CCCCC1 |
| InChI: | InChI=1/C25H41N3O2/c1-19(2)17-23(27-24(29)21-13-9-6-10-14-21)25(30)26-22(15-16-28(3)4)18-20-11-7-5-8-12-20/h5,7-8,11-12,19,21-23H,6,9-10,13-18H2,1-4H3,(H,26,30)(H,27,29)/p+1/t22-,23-/m1/s1 |
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Potential Energy Epot(MMFF94)=50.4134 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 416.63 g/mol | logS: -5.25426 | SlogP: 2.35967 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.091131 | Sterimol/B1: 2.19422 | Sterimol/B2: 3.56092 | Sterimol/B3: 4.60089 | |||
| Sterimol/B4: 12.468 | Sterimol/L: 16.0586 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 747.435 | Positive charged surface: 590.156 | Negative charged surface: 157.279 | Volume: 458.75 | |||
| Hydrophobic surface: 620.269 | Hydrophilic surface: 127.166 | |||||
| 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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