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| SMILES: | O=C(N(CC(=O)NCCC(C)C)c1cc(ccc1)C)CCC(=O)Nc1ncccc1 |
| InChI: | InChI=1/C23H30N4O3/c1-17(2)12-14-25-22(29)16-27(19-8-6-7-18(3)15-19)23(30)11-10-21(28)26-20-9-4-5-13-24-20/h4-9,13,15,17H,10-12,14,16H2,1-3H3,(H,25,29)(H,24,26,28) |
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Potential Energy Epot(MMFF94)=85.7849 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 410.518 g/mol | logS: -4.50028 | SlogP: 3.30422 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0698529 | Sterimol/B1: 2.11613 | Sterimol/B2: 3.2138 | Sterimol/B3: 6.63831 | |||
| Sterimol/B4: 8.99305 | Sterimol/L: 21.8719 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 769.771 | Positive charged surface: 535.262 | Negative charged surface: 234.509 | Volume: 413.5 | |||
| Hydrophobic surface: 600.516 | Hydrophilic surface: 169.255 | |||||
| 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.