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| SMILES: | O1CCCC1Cn1nnnc1C([NH+]1CCN(CC1)c1ccccc1)c1cc2c(nc1O)cc(OC)cc 2 |
| InChI: | InChI=1/C27H31N7O3/c1-36-21-10-9-19-16-23(27(35)28-24(19)17-21)25(26-29-30-31-34(26)18-22-8-5-15-37-22)33-13-11-32(12-14-33)20-6-3-2-4-7-20/h2-4,6-7,9-10,16-17,22,25H,5,8,11-15,18H2,1H3,(H,28,35)/p+1/t22-,25+/m0/s1 |
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Potential Energy Epot(MMFF94)=101.035 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 502.599 g/mol | logS: -3.83009 | SlogP: 1.9709 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.107317 | Sterimol/B1: 3.5918 | Sterimol/B2: 5.5005 | Sterimol/B3: 5.98685 | |||
| Sterimol/B4: 9.45256 | Sterimol/L: 19.6858 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 790.572 | Positive charged surface: 538.264 | Negative charged surface: 214.792 | Volume: 484.25 | |||
| Hydrophobic surface: 675.045 | Hydrophilic surface: 115.527 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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