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| SMILES: | O(Cc1ccccc1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)NC1CCCCCC1 |
| InChI: | InChI=1/C26H31N3O3/c30-25(28-21-12-6-1-2-7-13-21)24(16-20-17-27-23-15-9-8-14-22(20)23)29-26(31)32-18-19-10-4-3-5-11-19/h3-5,8-11,14-15,17,21,24,27H,1-2,6-7,12-13,16,18H2,(H,28,30)(H,29,31)/t24-/m0/s1 |
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Potential Energy Epot(MMFF94)=84.1318 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 433.552 g/mol | logS: -5.88603 | SlogP: 5.11077 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0538228 | Sterimol/B1: 2.84407 | Sterimol/B2: 3.40788 | Sterimol/B3: 4.04904 | |||
| Sterimol/B4: 9.53075 | Sterimol/L: 18.8746 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 709.621 | Positive charged surface: 470.769 | Negative charged surface: 236.549 | Volume: 428.5 | |||
| Hydrophobic surface: 591.12 | Hydrophilic surface: 118.501 | |||||
| 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: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.