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| SMILES: | O(Cc1ccccc1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)NCCCC |
| InChI: | InChI=1/C23H27N3O3/c1-2-3-13-24-22(27)21(14-18-15-25-20-12-8-7-11-19(18)20)26-23(28)29-16-17-9-5-4-6-10-17/h4-12,15,21,25H,2-3,13-14,16H2,1H3,(H,24,27)(H,26,28)/t21-/m0/s1 |
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Potential Energy Epot(MMFF94)=51.422 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 393.487 g/mol | logS: -4.94387 | SlogP: 4.18807 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0533983 | Sterimol/B1: 3.59827 | Sterimol/B2: 3.97864 | Sterimol/B3: 5.07523 | |||
| Sterimol/B4: 8.23201 | Sterimol/L: 19.5759 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 729.009 | Positive charged surface: 470.579 | Negative charged surface: 255.515 | Volume: 393.875 | |||
| Hydrophobic surface: 582.471 | Hydrophilic surface: 146.538 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 0 | |||
| 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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Ions/Tautomers related molecules: no related molecules available.