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| SMILES: | O1CCCC1CNC(=O)Cn1cc(c2c1cccc2)\C=C(/C(=O)NC1CCCC1)\C#N |
| InChI: | InChI=1/C24H28N4O3/c25-13-17(24(30)27-19-6-1-2-7-19)12-18-15-28(22-10-4-3-9-21(18)22)16-23(29)26-14-20-8-5-11-31-20/h3-4,9-10,12,15,19-20H,1-2,5-8,11,14,16H2,(H,26,29)(H,27,30)/b17-12-/t20-/m1/s1 |
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Potential Energy Epot(MMFF94)=85.466 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 420.513 g/mol | logS: -4.43121 | SlogP: 3.16868 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0727069 | Sterimol/B1: 2.53718 | Sterimol/B2: 2.85129 | Sterimol/B3: 6.16117 | |||
| Sterimol/B4: 11.837 | Sterimol/L: 17.9053 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 750.273 | Positive charged surface: 516.071 | Negative charged surface: 230.396 | Volume: 416.375 | |||
| Hydrophobic surface: 602.554 | Hydrophilic surface: 147.719 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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.