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| SMILES: | O(Cc1ccccc1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)NCCCOC |
| InChI: | InChI=1/C23H27N3O4/c1-29-13-7-12-24-22(27)21(14-18-15-25-20-11-6-5-10-19(18)20)26-23(28)30-16-17-8-3-2-4-9-17/h2-6,8-11,15,21,25H,7,12-14,16H2,1H3,(H,24,27)(H,26,28)/t21-/m0/s1 |
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Potential Energy Epot(MMFF94)=67.9917 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 409.486 g/mol | logS: -4.24408 | SlogP: 3.42447 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0426941 | Sterimol/B1: 3.69854 | Sterimol/B2: 3.77549 | Sterimol/B3: 5.09491 | |||
| Sterimol/B4: 6.82964 | Sterimol/L: 21.0572 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 697.337 | Positive charged surface: 491.948 | Negative charged surface: 202.886 | Volume: 401.5 | |||
| Hydrophobic surface: 563.013 | Hydrophilic surface: 134.324 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | 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.