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| SMILES: | [NH3+]C1CCC(Nc2nc(NCc3ccccc3)c3ncn(c3n2)C2CCCC2)CC1 |
| InChI: | InChI=1/C23H31N7/c24-17-10-12-18(13-11-17)27-23-28-21(25-14-16-6-2-1-3-7-16)20-22(29-23)30(15-26-20)19-8-4-5-9-19/h1-3,6-7,15,17-19H,4-5,8-14,24H2,(H2,25,27,28,29)/p+1/t17-,18+ |
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Potential Energy Epot(MMFF94)=29.746 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 406.558 g/mol | logS: -5.21858 | SlogP: 3.8804 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.105749 | Sterimol/B1: 3.5835 | Sterimol/B2: 4.41895 | Sterimol/B3: 4.65035 | |||
| Sterimol/B4: 10.2561 | Sterimol/L: 17.2956 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 738.458 | Positive charged surface: 569.251 | Negative charged surface: 169.207 | Volume: 415.75 | |||
| Hydrophobic surface: 593.055 | Hydrophilic surface: 145.403 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 0 | ||||||
| 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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