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| SMILES: | O1c2c(OCC1CNC(=O)C1c3c(cccc3)C(=O)N(C)C1c1c3c(n(c1)C)cccc3)c ccc2 |
| InChI: | InChI=1/C29H27N3O4/c1-31-16-22(19-9-5-6-12-23(19)31)27-26(20-10-3-4-11-21(20)29(34)32(27)2)28(33)30-15-18-17-35-24-13-7-8-14-25(24)36-18/h3-14,16,18,26-27H,15,17H2,1-2H3,(H,30,33)/t18-,26-,27+/m1/s1 |
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Potential Energy Epot(MMFF94)=117.576 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 481.552 g/mol | logS: -5.65177 | SlogP: 4.4997 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.140841 | Sterimol/B1: 4.14369 | Sterimol/B2: 4.20375 | Sterimol/B3: 6.32806 | |||
| Sterimol/B4: 7.38401 | Sterimol/L: 18.8511 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 762.79 | Positive charged surface: 508.533 | Negative charged surface: 250.328 | Volume: 457.125 | |||
| Hydrophobic surface: 694.427 | Hydrophilic surface: 68.363 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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.