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| SMILES: | O(CCN(Cc1n(ccc1)C)C(=O)CN(CC=C)C(=O)Nc1cc(ccc1)CC)C |
| InChI: | InChI=1/C23H32N4O3/c1-5-12-27(23(29)24-20-10-7-9-19(6-2)16-20)18-22(28)26(14-15-30-4)17-21-11-8-13-25(21)3/h5,7-11,13,16H,1,6,12,14-15,17-18H2,2-4H3,(H,24,29) |
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Potential Energy Epot(MMFF94)=70.0837 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 412.534 g/mol | logS: -3.27484 | SlogP: 3.90817 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.145289 | Sterimol/B1: 3.91085 | Sterimol/B2: 4.37575 | Sterimol/B3: 6.2387 | |||
| Sterimol/B4: 8.50592 | Sterimol/L: 17.8209 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 744.692 | Positive charged surface: 527.092 | Negative charged surface: 217.6 | Volume: 426 | |||
| Hydrophobic surface: 603.553 | Hydrophilic surface: 141.139 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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.