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| SMILES: | O1C2C(OCC2[NH2+]CC2CCCCC2)C(n2nnc(c2)-c2ccccc2)C1 |
| InChI: | InChI=1/C21H28N4O2/c1-3-7-15(8-4-1)11-22-18-13-26-21-19(14-27-20(18)21)25-12-17(23-24-25)16-9-5-2-6-10-16/h2,5-6,9-10,12,15,18-22H,1,3-4,7-8,11,13-14H2/p+1/t18-,19-,20+,21+/m0/s1 |
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Potential Energy Epot(MMFF94)=76.6288 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 369.489 g/mol | logS: -4.13025 | SlogP: 1.8916 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.049254 | Sterimol/B1: 2.29241 | Sterimol/B2: 3.57071 | Sterimol/B3: 3.62492 | |||
| Sterimol/B4: 7.81286 | Sterimol/L: 19.7687 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 665.846 | Positive charged surface: 474.082 | Negative charged surface: 191.764 | Volume: 370.625 | |||
| Hydrophobic surface: 573.068 | Hydrophilic surface: 92.778 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 4 | 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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