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| SMILES: | o1cccc1CNC(=O)C1C2CC([NH+](C1)CC2)Cn1nnc(c1)-c1ccc(OC)cc1 |
| InChI: | InChI=1/C23H27N5O3/c1-30-19-6-4-16(5-7-19)22-15-28(26-25-22)13-18-11-17-8-9-27(18)14-21(17)23(29)24-12-20-3-2-10-31-20/h2-7,10,15,17-18,21H,8-9,11-14H2,1H3,(H,24,29)/p+1/t17-,18-,21+/m1/s1 |
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Potential Energy Epot(MMFF94)=57.034 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 422.509 g/mol | logS: -3.78032 | SlogP: 1.6892 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0538166 | Sterimol/B1: 3.21304 | Sterimol/B2: 4.63913 | Sterimol/B3: 5.11252 | |||
| Sterimol/B4: 8.14758 | Sterimol/L: 20.4989 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 731.309 | Positive charged surface: 494.295 | Negative charged surface: 237.015 | Volume: 410.375 | |||
| Hydrophobic surface: 616.991 | Hydrophilic surface: 114.318 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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