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| SMILES: | o1cccc1CNC(=O)C1CCCN(C1)c1nc(cc(n1)C)-c1ccccc1 |
| InChI: | InChI=1/C22H24N4O2/c1-16-13-20(17-7-3-2-4-8-17)25-22(24-16)26-11-5-9-18(15-26)21(27)23-14-19-10-6-12-28-19/h2-4,6-8,10,12-13,18H,5,9,11,14-15H2,1H3,(H,23,27)/t18-/m0/s1 |
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Potential Energy Epot(MMFF94)=72.6177 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 376.46 g/mol | logS: -5.52636 | SlogP: 3.84422 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0544892 | Sterimol/B1: 2.36096 | Sterimol/B2: 2.57085 | Sterimol/B3: 5.75777 | |||
| Sterimol/B4: 9.25975 | Sterimol/L: 18.7591 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 683.097 | Positive charged surface: 422.674 | Negative charged surface: 254.83 | Volume: 368.625 | |||
| Hydrophobic surface: 594.992 | Hydrophilic surface: 88.105 | |||||
| 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.