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| SMILES: | O(C(=O)c1ccc(cc1)CNC(=O)NC(C)C)CC(=O)NC1CCCC(C)C1C |
| InChI: | InChI=1/C22H33N3O4/c1-14(2)24-22(28)23-12-17-8-10-18(11-9-17)21(27)29-13-20(26)25-19-7-5-6-15(3)16(19)4/h8-11,14-16,19H,5-7,12-13H2,1-4H3,(H,25,26)(H2,23,24,28)/t15-,16-,19-/m1/s1 |
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Potential Energy Epot(MMFF94)=40.8662 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 403.523 g/mol | logS: -4.76908 | SlogP: 3.2583 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0399664 | Sterimol/B1: 2.22746 | Sterimol/B2: 4.10644 | Sterimol/B3: 4.79629 | |||
| Sterimol/B4: 7.80405 | Sterimol/L: 22.9544 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 751.073 | Positive charged surface: 518.648 | Negative charged surface: 232.425 | Volume: 407.75 | |||
| Hydrophobic surface: 528.785 | Hydrophilic surface: 222.288 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | 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: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.