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| SMILES: | O1C2C(OCC2[NH2+]CC2CCCCC2)C(Nc2nc(ccn2)-c2ccc(OC)cc2)C1 |
| InChI: | InChI=1/C24H32N4O3/c1-29-18-9-7-17(8-10-18)19-11-12-25-24(27-19)28-21-15-31-22-20(14-30-23(21)22)26-13-16-5-3-2-4-6-16/h7-12,16,20-23,26H,2-6,13-15H2,1H3,(H,25,27,28)/p+1/t20-,21-,22+,23+/m0/s1 |
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Potential Energy Epot(MMFF94)=78.8639 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 425.553 g/mol | logS: -5.63138 | SlogP: 2.2426 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0237114 | Sterimol/B1: 2.98228 | Sterimol/B2: 3.22072 | Sterimol/B3: 4.83024 | |||
| Sterimol/B4: 6.01675 | Sterimol/L: 25.5666 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 762.637 | Positive charged surface: 608.738 | Negative charged surface: 148.961 | Volume: 425.5 | |||
| Hydrophobic surface: 664.957 | Hydrophilic surface: 97.68 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| 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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