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| SMILES: | O(Cc1nnn(c1)CC1[NH+]2CC(C(C1)CC2)C(=O)NC1CCCCC1)c1ccccc1 |
| InChI: | InChI=1/C24H33N5O2/c30-24(25-19-7-3-1-4-8-19)23-16-28-12-11-18(23)13-21(28)15-29-14-20(26-27-29)17-31-22-9-5-2-6-10-22/h2,5-6,9-10,14,18-19,21,23H,1,3-4,7-8,11-13,15-17H2,(H,25,30)/p+1/t18-,21+,23-/m0/s1 |
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Potential Energy Epot(MMFF94)=52.5333 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 424.569 g/mol | logS: -3.25763 | SlogP: 2.1321 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0500006 | Sterimol/B1: 3.52605 | Sterimol/B2: 3.54236 | Sterimol/B3: 4.56189 | |||
| Sterimol/B4: 6.882 | Sterimol/L: 23.1848 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 755.256 | Positive charged surface: 552.289 | Negative charged surface: 202.967 | Volume: 428 | |||
| Hydrophobic surface: 651.9 | Hydrophilic surface: 103.356 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| 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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