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| SMILES: | O1CCCC1CNC(=O)c1c2nc3c(nc2n(c1N)-c1cc(ccc1)C)cccc3 |
| InChI: | InChI=1/C23H23N5O2/c1-14-6-4-7-15(12-14)28-21(24)19(23(29)25-13-16-8-5-11-30-16)20-22(28)27-18-10-3-2-9-17(18)26-20/h2-4,6-7,9-10,12,16H,5,8,11,13,24H2,1H3,(H,25,29)/t16-/m0/s1 |
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Potential Energy Epot(MMFF94)=141.016 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 401.47 g/mol | logS: -5.71748 | SlogP: 3.37312 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0812818 | Sterimol/B1: 2.37242 | Sterimol/B2: 3.10485 | Sterimol/B3: 5.75771 | |||
| Sterimol/B4: 12.1458 | Sterimol/L: 17.041 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 711.614 | Positive charged surface: 463.691 | Negative charged surface: 247.923 | Volume: 384.5 | |||
| Hydrophobic surface: 576.708 | Hydrophilic surface: 134.906 | |||||
| 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.