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| SMILES: | O(C(=O)c1cc(N(C(C(=O)NC2CCCCC2)c2ccccc2)C(=O)c2nccnc2)ccc1)C |
| InChI: | InChI=1/C27H28N4O4/c1-35-27(34)20-11-8-14-22(17-20)31(26(33)23-18-28-15-16-29-23)24(19-9-4-2-5-10-19)25(32)30-21-12-6-3-7-13-21/h2,4-5,8-11,14-18,21,24H,3,6-7,12-13H2,1H3,(H,30,32)/t24-/m1/s1 |
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Potential Energy Epot(MMFF94)=197.253 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 472.545 g/mol | logS: -4.67886 | SlogP: 4.1957 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.308521 | Sterimol/B1: 2.28421 | Sterimol/B2: 3.56319 | Sterimol/B3: 8.56197 | |||
| Sterimol/B4: 9.72917 | Sterimol/L: 16.9983 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 732.024 | Positive charged surface: 536.651 | Negative charged surface: 195.373 | Volume: 449.375 | |||
| Hydrophobic surface: 626.453 | Hydrophilic surface: 105.571 | |||||
| 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: 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.