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| SMILES: | O1C2C(OCC2[NH2+]CC2CCCCC2)C(Nc2nc(ccn2)-c2cc3OCOc3cc2)C1 |
| InChI: | InChI=1/C24H30N4O4/c1-2-4-15(5-3-1)11-26-18-12-29-23-19(13-30-22(18)23)28-24-25-9-8-17(27-24)16-6-7-20-21(10-16)32-14-31-20/h6-10,15,18-19,22-23,26H,1-5,11-14H2,(H,25,27,28)/p+1/t18-,19-,22+,23+/m0/s1 |
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Potential Energy Epot(MMFF94)=72.3172 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 439.536 g/mol | logS: -5.5361 | SlogP: 1.9627 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.023104 | Sterimol/B1: 3.25672 | Sterimol/B2: 4.04317 | Sterimol/B3: 4.45953 | |||
| Sterimol/B4: 6.08692 | Sterimol/L: 23.7659 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 753.259 | Positive charged surface: 589.469 | Negative charged surface: 158.791 | Volume: 421.5 | |||
| Hydrophobic surface: 610.921 | Hydrophilic surface: 142.338 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 6 | 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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