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| SMILES: | O(C)c1ccccc1CN(C(C(=O)NC1CCCCC1)c1ccc(cc1)C(C)C)C(=O)c1nccnc 1 |
| InChI: | InChI=1/C30H36N4O3/c1-21(2)22-13-15-23(16-14-22)28(29(35)33-25-10-5-4-6-11-25)34(30(36)26-19-31-17-18-32-26)20-24-9-7-8-12-27(24)37-3/h7-9,12-19,21,25,28H,4-6,10-11,20H2,1-3H3,(H,33,35)/t28-/m1/s1 |
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Potential Energy Epot(MMFF94)=253.828 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 500.643 g/mol | logS: -5.79591 | SlogP: 5.8031 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.182543 | Sterimol/B1: 3.91466 | Sterimol/B2: 3.91961 | Sterimol/B3: 5.12294 | |||
| Sterimol/B4: 10.7923 | Sterimol/L: 15.916 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 758.932 | Positive charged surface: 570.329 | Negative charged surface: 188.603 | Volume: 497.375 | |||
| Hydrophobic surface: 653.755 | Hydrophilic surface: 105.177 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.