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| SMILES: | O1C2C(OCC2n2nnc(c2)CC2CCCCC2)C(NC(=O)c2ccc(cc2)C)C1 |
| InChI: | InChI=1/C23H30N4O3/c1-15-7-9-17(10-8-15)23(28)24-19-13-29-22-20(14-30-21(19)22)27-12-18(25-26-27)11-16-5-3-2-4-6-16/h7-10,12,16,19-22H,2-6,11,13-14H2,1H3,(H,24,28)/t19-,20-,21+,22+/m0/s1 |
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Potential Energy Epot(MMFF94)=92.3366 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 410.518 g/mol | logS: -5.22176 | SlogP: 2.94209 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0293225 | Sterimol/B1: 2.25934 | Sterimol/B2: 3.26952 | Sterimol/B3: 3.73584 | |||
| Sterimol/B4: 8.15511 | Sterimol/L: 22.1066 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 723.24 | Positive charged surface: 497.133 | Negative charged surface: 226.107 | Volume: 404.375 | |||
| Hydrophobic surface: 609.799 | Hydrophilic surface: 113.441 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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.