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| SMILES: | O(C)c1cc(N=Nc2c3c(CCCC3)c(NCC3C4[NH+](CCC3)CCCC4)cc2)ccc1 |
| InChI: | InChI=1/C27H36N4O/c1-32-22-10-6-9-21(18-22)29-30-26-15-14-25(23-11-2-3-12-24(23)26)28-19-20-8-7-17-31-16-5-4-13-27(20)31/h6,9-10,14-15,18,20,27-28H,2-5,7-8,11-13,16-17,19H2,1H3/p+1/b30-29+/t20-,27+/m0/s1 |
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Potential Energy Epot(MMFF94)=79.8811 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 433.62 g/mol | logS: -5.63022 | SlogP: 5.24864 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0497342 | Sterimol/B1: 2.57817 | Sterimol/B2: 4.2427 | Sterimol/B3: 4.35183 | |||
| Sterimol/B4: 10.8672 | Sterimol/L: 19.8552 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 770.014 | Positive charged surface: 587.99 | Negative charged surface: 182.024 | Volume: 458.75 | |||
| Hydrophobic surface: 737.119 | Hydrophilic surface: 32.895 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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