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| SMILES: | O1CCCC1CNC(=O)\C(=C\c1c2c(n(c1)CC(=O)N(CC)CC)cccc2)\C#N |
| InChI: | InChI=1/C23H28N4O3/c1-3-26(4-2)22(28)16-27-15-18(20-9-5-6-10-21(20)27)12-17(13-24)23(29)25-14-19-8-7-11-30-19/h5-6,9-10,12,15,19H,3-4,7-8,11,14,16H2,1-2H3,(H,25,29)/b17-12+/t19-/m1/s1 |
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Potential Energy Epot(MMFF94)=78.8211 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 408.502 g/mol | logS: -4.02372 | SlogP: 2.97828 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0452095 | Sterimol/B1: 2.4231 | Sterimol/B2: 4.20381 | Sterimol/B3: 5.73607 | |||
| Sterimol/B4: 9.02058 | Sterimol/L: 19.5443 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 730.43 | Positive charged surface: 481.062 | Negative charged surface: 243.625 | Volume: 408.875 | |||
| Hydrophobic surface: 558.212 | Hydrophilic surface: 172.218 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | 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.