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| SMILES: | O1CCCCC1Cn1c2c(cc1C(=O)NCC(C)C)c(OCC=C)ccc2 |
| InChI: | InChI=1/C22H30N2O3/c1-4-11-27-21-10-7-9-19-18(21)13-20(22(25)23-14-16(2)3)24(19)15-17-8-5-6-12-26-17/h4,7,9-10,13,16-17H,1,5-6,8,11-12,14-15H2,2-3H3,(H,23,25)/t17-/m0/s1 |
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Potential Energy Epot(MMFF94)=51.0094 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 370.493 g/mol | logS: -4.04199 | SlogP: 4.4274 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.099449 | Sterimol/B1: 2.49627 | Sterimol/B2: 3.58854 | Sterimol/B3: 4.97433 | |||
| Sterimol/B4: 11.2244 | Sterimol/L: 16.4944 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 700.351 | Positive charged surface: 492.938 | Negative charged surface: 201.475 | Volume: 382.5 | |||
| Hydrophobic surface: 565.199 | Hydrophilic surface: 135.152 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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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Ions/Tautomers related molecules: no related molecules available.