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| SMILES: | O=C(N(CC(=O)NCCC(C)C)c1cc(ccc1C)C)CCC(=O)Nc1ncccc1 |
| InChI: | InChI=1/C24H32N4O3/c1-17(2)12-14-26-23(30)16-28(20-15-18(3)8-9-19(20)4)24(31)11-10-22(29)27-21-7-5-6-13-25-21/h5-9,13,15,17H,10-12,14,16H2,1-4H3,(H,26,30)(H,25,27,29) |
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Potential Energy Epot(MMFF94)=91.3496 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 424.545 g/mol | logS: -4.66075 | SlogP: 3.61264 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0844945 | Sterimol/B1: 2.08205 | Sterimol/B2: 3.06294 | Sterimol/B3: 7.68441 | |||
| Sterimol/B4: 9.57726 | Sterimol/L: 21.9092 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 786.088 | Positive charged surface: 546.571 | Negative charged surface: 239.517 | Volume: 431.625 | |||
| Hydrophobic surface: 624.612 | Hydrophilic surface: 161.476 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | 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.