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| SMILES: | O1C2C(OCC2[NH2+]CCCc2ccccc2)C(Nc2nc(ccn2)-c2ccc(OC)cc2)C1 |
| InChI: | InChI=1/C26H30N4O3/c1-31-20-11-9-19(10-12-20)21-13-15-28-26(29-21)30-23-17-33-24-22(16-32-25(23)24)27-14-5-8-18-6-3-2-4-7-18/h2-4,6-7,9-13,15,22-25,27H,5,8,14,16-17H2,1H3,(H,28,29,30)/p+1/t22-,23-,24+,25+/m0/s1 |
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Potential Energy Epot(MMFF94)=93.7654 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 447.559 g/mol | logS: -5.48815 | SlogP: 2.29507 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0198232 | Sterimol/B1: 2.95651 | Sterimol/B2: 3.10035 | Sterimol/B3: 4.59653 | |||
| Sterimol/B4: 6.10614 | Sterimol/L: 27.6874 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 807.775 | Positive charged surface: 592.672 | Negative charged surface: 209.917 | Volume: 447.875 | |||
| Hydrophobic surface: 701.511 | Hydrophilic surface: 106.264 | |||||
| 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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