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| SMILES: | O=C/1Nc2c(cccc2)\C\1=C(\O)/C(=O)NCC(CCCC)CC |
| InChI: | InChI=1/C18H24N2O3/c1-3-5-8-12(4-2)11-19-18(23)16(21)15-13-9-6-7-10-14(13)20-17(15)22/h6-7,9-10,12,21H,3-5,8,11H2,1-2H3,(H,19,23)(H,20,22)/b16-15+/t12-/m1/s1 |
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Potential Energy Epot(MMFF94)=85.0898 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 316.401 g/mol | logS: -4.86306 | SlogP: 3.2404 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0365394 | Sterimol/B1: 2.51429 | Sterimol/B2: 4.00298 | Sterimol/B3: 4.80562 | |||
| Sterimol/B4: 5.01249 | Sterimol/L: 20.0593 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 597.211 | Positive charged surface: 405.771 | Negative charged surface: 191.439 | Volume: 318 | |||
| Hydrophobic surface: 423.763 | Hydrophilic surface: 173.448 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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