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| SMILES: | O=C(N(CC(=O)NCCC(C)C)c1cc(cc(c1)C)C)CCC(=O)Nc1ncccc1 |
| InChI: | InChI=1/C24H32N4O3/c1-17(2)10-12-26-23(30)16-28(20-14-18(3)13-19(4)15-20)24(31)9-8-22(29)27-21-7-5-6-11-25-21/h5-7,11,13-15,17H,8-10,12,16H2,1-4H3,(H,26,30)(H,25,27,29) |
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Potential Energy Epot(MMFF94)=88.4342 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 424.545 g/mol | logS: -4.9742 | SlogP: 3.61264 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0749326 | Sterimol/B1: 1.97537 | Sterimol/B2: 4.61952 | Sterimol/B3: 6.99446 | |||
| Sterimol/B4: 8.74641 | Sterimol/L: 21.9755 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 792.398 | Positive charged surface: 560.068 | Negative charged surface: 232.33 | Volume: 434 | |||
| Hydrophobic surface: 626.672 | Hydrophilic surface: 165.726 | |||||
| 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.