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| SMILES: | O(C)c1c(OC)c2C=3C(=CC(=O)C(NCC[NH3+])=CC=3)C(NC(=O)C)CCc2cc1 OC |
| InChI: | InChI=1/C23H29N3O5/c1-13(27)26-17-7-5-14-11-20(29-2)22(30-3)23(31-4)21(14)15-6-8-18(25-10-9-24)19(28)12-16(15)17/h6,8,11-12,17H,5,7,9-10,24H2,1-4H3,(H,25,28)(H,26,27)/p+1/t17-/m0/s1 |
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Potential Energy Epot(MMFF94)=141.468 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 428.509 g/mol | logS: -3.59144 | SlogP: 0.77117 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.144447 | Sterimol/B1: 2.18958 | Sterimol/B2: 3.13258 | Sterimol/B3: 6.31081 | |||
| Sterimol/B4: 11.5373 | Sterimol/L: 18.7457 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 723.836 | Positive charged surface: 586.001 | Negative charged surface: 137.835 | Volume: 415.875 | |||
| Hydrophobic surface: 533.894 | Hydrophilic surface: 189.942 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| 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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