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| SMILES: | O1C2C(OCC2[NH2+]CC2CC2)C(Nc2nc(ccn2)-c2ccc(OC)cc2)C1 |
| InChI: | InChI=1/C21H26N4O3/c1-26-15-6-4-14(5-7-15)16-8-9-22-21(24-16)25-18-12-28-19-17(11-27-20(18)19)23-10-13-2-3-13/h4-9,13,17-20,23H,2-3,10-12H2,1H3,(H,22,24,25)/p+1/t17-,18-,19+,20+/m0/s1 |
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Potential Energy Epot(MMFF94)=82.5535 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 383.472 g/mol | logS: -4.08572 | SlogP: 1.0723 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0284095 | Sterimol/B1: 2.75768 | Sterimol/B2: 2.93796 | Sterimol/B3: 4.64813 | |||
| Sterimol/B4: 6.42933 | Sterimol/L: 23.7074 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 699.238 | Positive charged surface: 535.249 | Negative charged surface: 159.957 | Volume: 378.125 | |||
| Hydrophobic surface: 557.301 | Hydrophilic surface: 141.937 | |||||
| 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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