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| SMILES: | O(C)c1ccc(cc1)C(NC(=O)CNC(=O)c1ccccc1)C(=O)NCCCOCC |
| InChI: | InChI=1/C23H29N3O5/c1-3-31-15-7-14-24-23(29)21(17-10-12-19(30-2)13-11-17)26-20(27)16-25-22(28)18-8-5-4-6-9-18/h4-6,8-13,21H,3,7,14-16H2,1-2H3,(H,24,29)(H,25,28)(H,26,27)/t21-/m0/s1 |
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Potential Energy Epot(MMFF94)=97.4615 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 427.501 g/mol | logS: -4.36605 | SlogP: 1.9208 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0488855 | Sterimol/B1: 2.91124 | Sterimol/B2: 3.54815 | Sterimol/B3: 4.89094 | |||
| Sterimol/B4: 10.0294 | Sterimol/L: 24.0808 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 803.674 | Positive charged surface: 551.282 | Negative charged surface: 252.393 | Volume: 419.5 | |||
| Hydrophobic surface: 645.544 | Hydrophilic surface: 158.13 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | 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.