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| SMILES: | O=C(NC1CCCCC1)c1cnn(c1NC(=O)c1ccccc1)-c1ccccc1 |
| InChI: | InChI=1/C23H24N4O2/c28-22(17-10-4-1-5-11-17)26-21-20(23(29)25-18-12-6-2-7-13-18)16-24-27(21)19-14-8-3-9-15-19/h1,3-5,8-11,14-16,18H,2,6-7,12-13H2,(H,25,29)(H,26,28) |
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Potential Energy Epot(MMFF94)=111.097 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 388.471 g/mol | logS: -5.43731 | SlogP: 4.1871 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0659642 | Sterimol/B1: 2.4652 | Sterimol/B2: 3.71002 | Sterimol/B3: 3.78231 | |||
| Sterimol/B4: 10.1871 | Sterimol/L: 17.4331 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 670.993 | Positive charged surface: 421.949 | Negative charged surface: 249.044 | Volume: 383.25 | |||
| Hydrophobic surface: 601.942 | Hydrophilic surface: 69.051 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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.