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| SMILES: | O1C2C(OCC2[NH2+]CC2CCCCC2)C(n2nnc(c2)COc2ccccc2)C1 |
| InChI: | InChI=1/C22H30N4O3/c1-3-7-16(8-4-1)11-23-19-14-28-22-20(15-29-21(19)22)26-12-17(24-25-26)13-27-18-9-5-2-6-10-18/h2,5-6,9-10,12,16,19-23H,1,3-4,7-8,11,13-15H2/p+1/t19-,20-,21+,22+/m0/s1 |
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Potential Energy Epot(MMFF94)=82.2116 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 399.515 g/mol | logS: -3.70627 | SlogP: 2.07 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0379214 | Sterimol/B1: 2.58315 | Sterimol/B2: 3.48243 | Sterimol/B3: 3.62384 | |||
| Sterimol/B4: 9.68688 | Sterimol/L: 20.3135 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 721.508 | Positive charged surface: 523.081 | Negative charged surface: 198.427 | Volume: 396.875 | |||
| Hydrophobic surface: 612.671 | Hydrophilic surface: 108.837 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | 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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