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| SMILES: | O(CC)c1ccc(N(C(=O)CCC(=O)Nc2ncccc2)CC(=O)NC(C)C)cc1 |
| InChI: | InChI=1/C22H28N4O4/c1-4-30-18-10-8-17(9-11-18)26(15-21(28)24-16(2)3)22(29)13-12-20(27)25-19-7-5-6-14-23-19/h5-11,14,16H,4,12-13,15H2,1-3H3,(H,24,28)(H,23,25,27) |
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Potential Energy Epot(MMFF94)=91.6077 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 412.49 g/mol | logS: -3.49895 | SlogP: 2.7568 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0543001 | Sterimol/B1: 2.65729 | Sterimol/B2: 3.10662 | Sterimol/B3: 5.23012 | |||
| Sterimol/B4: 10.1469 | Sterimol/L: 21.4224 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 758.972 | Positive charged surface: 527.38 | Negative charged surface: 231.592 | Volume: 407.25 | |||
| Hydrophobic surface: 570.655 | Hydrophilic surface: 188.317 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | 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: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.