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| SMILES: | O1c2cc(ccc2OC1)CN(C(=O)CCC(=O)Nc1nccc(c1)C)CC(=O)NC1CCCCC1 |
| InChI: | InChI=1/C26H32N4O5/c1-18-11-12-27-23(13-18)29-24(31)9-10-26(33)30(16-25(32)28-20-5-3-2-4-6-20)15-19-7-8-21-22(14-19)35-17-34-21/h7-8,11-14,20H,2-6,9-10,15-17H2,1H3,(H,28,32)(H,27,29,31) |
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Potential Energy Epot(MMFF94)=88.5638 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 480.565 g/mol | logS: -4.31114 | SlogP: 3.58152 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0414007 | Sterimol/B1: 2.41078 | Sterimol/B2: 3.27142 | Sterimol/B3: 4.34557 | |||
| Sterimol/B4: 12.0998 | Sterimol/L: 21.7476 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 822.071 | Positive charged surface: 593.547 | Negative charged surface: 228.523 | Volume: 460.875 | |||
| Hydrophobic surface: 635.718 | Hydrophilic surface: 186.353 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | 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: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.